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Oxygen

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Constants of diatomic molecules

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: K.P. Huber and G. Herzberg

Data collected through March, 1977

Symbols used in the table of constants
SymbolMeaning
State electronic state and / or symmetry symbol
Te minimum electronic energy (cm-1)
ωe vibrational constant – first term (cm-1)
ωexe vibrational constant – second term (cm-1)
ωeye vibrational constant – third term (cm-1)
Be rotational constant in equilibrium position (cm-1)
αe rotational constant – first term (cm-1)
γe rotation-vibration interaction constant (cm-1)
De centrifugal distortion constant (cm-1)
βe rotational constant – first term, centrifugal force (cm-1)
re internuclear distance (Å)
Trans. observed transition(s) corresponding to electronic state
ν00 position of 0-0 band (units noted in table)
Diatomic constants for 16O2
StateTeomegaeomegaexeomegaeyeBealphaegammaeDebetaereTrans.nu00
A detailed review of the entire spectrum of molecular oxygen has been published by Krupenie, 1972. Potential energy diagrams Gilmore, 1965, Freund, 1971, Krupenie, 1972, Albritton, Schmeltekopf, et al., 1979; predicted electronic states and potential functions Buenker and Peyerimhoff, 1975, Moss and Goddard, 1975, Beebe, Thulstrup, et al., 1976.
Several Rydberg states converging to the oxygen K limits at 543.1(4Sigma-) and 544.2(2Sigma-) eV, in X-ray absorption and electron energy loss spectrum.
Nakamura, Morioka, et al., 1971; Wight and Brion, 1974; LaVilla, 1975
Z (3Piu) 2           Z larrow X 532 eV 1
Nakamura, Morioka, et al., 1971; Wight and Brion, 1974; LaVilla, 1975
Absorption cross sections and cross sections fot the production of atomic fluorescence by photodissociation in the region 175 - 850 Angstrom (570000 - 115000 cm-1) Lee, Carlson, et al., 1973, Watson, Lang, et al., 1973, Carlson, 1974, Lee, Carlson, et al., 1974. Earlier results in Weissler and Lee, 1952, Aboud, Curtis, et al., 1955, De Reilhac and Damany-Astoin, 1964.
RydbergRydberg states with the outer electrons in 3ssigma, 3psigma, 3dsigma orbitals and the O2+ core in the highest ...1piu31pig2 2Piu state have been tentatively identified in the electroionizaton spectrum O2 at 20.73, 21.75, 22.28 eV, respectively.
Codling and Madden's Rydberg series converging to c 4Sigmau+(v=0) of O2+:
nu = 198125 - R/(n-0.16)2 n=3(Y state), 4...11 3, 4 Similar series with v'=1.
Codling and Madden, 1965
nu = 198125 - R/(n-0.95)2 n=3(W state), 4...8 3, 4, 5 Similar series with v'=1.
Codling and Madden, 1965
StateTeomegaeomegaexeomegaeyeBealphaegammaeDebetaereTrans.nu00
Y (184440) 3 [1510]   4      Y larrow X 184410
missing citation
W (3Sigmau-) (168290) 3 [1510]   4      W larrow X 168260
missing citation
VYoshino and Tanaka's weak Rydberg series converging to B 2Sigmag-(v=0) of O2+:
nu = 163700 - R/(n-0.54)2 n=6(V state), 7...12.3 Similar series with v'=1,2,3.
Yoshino and Tanaka, 1968
(160270) 3 (1100)         V larrow X 160031
Yoshino and Tanaka, 1968
RydbergTanaka and Takamine's strong Rydberg s. of R shaded dif. b. converging to B 2Sigmag-(v=0) of O2+:
nu = 163702 - R/(n-0.70)2 n=3(U state),4...23.3,6 Similar series with v'=1,2,3.
Tanaka and Takamine, 1941; Ogawa, 1968; Yoshino and Tanaka, 1968
Fragments of Rydberg series (155000 - 160000 cm-1) converging to D 2Deltag of O2+.
Lindholm, 1968
Namioka, Ogawa and Tanaka's Rydberg s. of weak R shaded b. converging to b 4Sigmag-(v=0) of O2+:
nu = 1465607 - R/(n-0.53)2 n=4(R state),5...16.3 Similar series with v'=1,2.
Namioka, Ogawa, et al., 1962; Yoshino and Tanaka, 1968
Tanaka and Takamine's Rydberg s. of strong R shaded b. converging to b 4Sigmag-(v=0) of O2+:
nu = 1465567 - R/(n-0.68)2 n=4(Q state),5...30.3,8 Similar series with v'=1...4.
Tanaka and Takamine, 1941; Namioka, Ogawa, et al., 1962; Yoshino and Tanaka, 1968
StateTeomegaeomegaexeomegaeyeBealphaegammaeDebetaereTrans.nu00
U 142548 3 1148 H 23  6      U larrow X R 142329 H
Tanaka and Takamine, 1941; Ogawa, 1968
R (137643) 3 (1152) H         R larrow X R 137432 H
Yoshino and Tanaka, 1968
Q 136759 3 1207 H 18  6      Q larrow X R 136571 H
Price and Collins, 1935; Namioka, Ogawa, et al., 1962; Yoshino and Tanaka, 1968
Additional unclassified bands in the region 100000 - 135000 cm-1 Tanaka and Takamine, 1941. Absorption and photoionization cross sections of O2 (X 3Sigmag-) 100000 - 170000 cm-1 Watanabe, 1958, Huffman, Larrabee, et al., 1964, Cook and Metzger, 1964, Matsunaga and Watanabe, 1967. Dissociation continua with maxima at 125000, 131000, 138000 cm-1 Cook, Ogawa, et al., 1973.
StateTeomegaeomegaexeomegaeyeBealphaegammaeDebetaereTrans.nu00
p 1Phiu 118951 1071 9 H 8.3  1.116 10 0.014  4.5E-6  1.374 p larrow a R 110815 H
missing citation; missing citation; missing citation
I" (118200) (1050) 11 (15)  12      I" larrow X (117900)
Tanaka and Takamine, 1941; Dehmer and Chupka, 1975
I' 117750 1050 13 9.9  12 14      I' larrow X 117490
missing citation; missing citation; missing citation
116420 1070 13 14.5  12 14      I larrow X 116160
missing citation; missing citation; missing citation
StateTeomegaeomegaexeomegaeyeBealphaegammaeDebetaereTrans.nu00
H (3Piu) 99880 [1070] 15   12      H larrow X 99630
missing citation; missing citation; missing citation; missing citation
Additional discrete and diffuse absorption bands in the region 80000 - 100000 cm-1 (only partly assigned) may belong to various Rydberg series converging to the first ionziation potential. Onset of the ionzation continuum observed at 1027.6 Angstrom (97314 cm-1) by photoionization mass spectrometry Dehmer and Chupka, 1975. Absorption cross sections of O2 (X 3Sigmag-) 51000 - 100000 cm-1 Watanabe, 1958, Kosinskaya and Startsev, 1965, Ogawa and Ogawa, 1975. Absorption cross sections of O2 (X 1Deltag) have been measured Ogawa and Ogawa, 1975 from 63000 to 92000 cm-1 (see also Ogawa, 1970), photoionization cross sections Clark and Wayne, 1970, from 89400 to 96600 cm-1.
missing citation; Tanaka, 1952; Yamawaki and Ogawa, 1972; Chang and Ogawa, 1973; Ogawa, Yamawaki, et al., 1975
4f complex [91300] 16          4f larrow a 82500
Collins, Husain, et al., 1973
           4f larrow X 90500
Chang and Ogawa, 1973
StateTeomegaeomegaexeomegaeyeBealphaegammaeDebetaereTrans.nu00
L (3Piu) [90044] 17    [1.588] 17   [29E-6] 17  [1.152] 17 L larrow X V 89257.3 Z
Chang and Ogawa, 1973
[89948] 17    [1.531] 17   [20E-6] 17  [1.173] 17 L larrow X V 89161.0 17 Z
Chang and Ogawa, 1973
[89858]    [1.486] 17   [30E-6] 17  [1.191] 17 L larrow X V 89070.7 Z
Chang and Ogawa, 1973
k (1Deltau) [89066]    [1.451]   [20.8E-6]  [1.205] k larrow a V 80395.8 Z
Alberti, Ashby, et al., 1968; Yamawaki and Ogawa, 1972
StateTeomegaeomegaexeomegaeyeBealphaegammaeDebetaereTrans.nu00
j (1Sigmau+) (87209) 18 [1896]   [1.701] 19  [12E-6] 19  [1.113] j larrow X V 87370.2 Z
missing citation; Chang and Ogawa, 1973
G (3Sigmau+) (86998) [1822] 20  [1.698] 0.026 20    [1.114] G larrow X V 87122 21 Z
Chang and Ogawa, 1973; missing citation
A Rydberg series (observed in absorption from a 1Deltag) joins on to e, e' and i, i' and converges to X 2Pig of O2+.
Chang and Ogawa, 1972; Collins, Husain, et al., 1973
i (1Delta2u) (86846) [2062]   [1.688] 0.042  [10.5E-6]  [1.117] i larrow a V 79208.0 22 Z
Alberti, Ashby, et al., 1968; Yamawaki and Ogawa, 1972; Collins, Husain, et al., 1973
StateTeomegaeomegaexeomegaeyeBealphaegammaeDebetaereTrans.nu00
i' (3Delta2u) (86843) [1699]   [1.791]   [140E-6]  [1.085] i' larrow a V 79022.6 22 Z
Alberti, Ashby, et al., 1968; Yamawaki and Ogawa, 1972; Collins, Husain, et al., 1973
h (1Piu) (86750) (2200)   [1.451] 23     [1.205] 23 h larrow a V 81362.5 23 Z
Alberti, Ashby, et al., 1968; Yamawaki and Ogawa, 1972
g (1Piu) (86604) [2048]   [1.615] 24   [6.0E-6] 24  [1.142] g larrow X V 86841.4 Z
Chang and Ogawa, 1973
F' [87510] 25          F' larrow X 86720
Tanaka, 1952; missing citation
StateTeomegaeomegaexeomegaeyeBealphaegammaeDebetaereTrans.nu00
F 3Piu (85868) [2008] H 26   [1.434]   [11E-6]  [1.212] F larrow X 86085.0 Z
Chang and Ogawa, 1972; Chang and Ogawa, 1973; missing citation
(85780) [2000] H 26   [1.398]   [6.0E-6]  [1.228] F larrow X 85992.6 27 Z
Chang and Ogawa, 1972; Chang and Ogawa, 1973; missing citation
(85689) [2001] H 26   [1.352]   [5.3E-6]  [1.249] F larrow X 85902.3 Z
Chang and Ogawa, 1972; Chang and Ogawa, 1973; missing citation
E 3Sigmau- (79883) [2547] 28  28      E larrow X R 80369 28
missing citation; Tanaka, 1952; Cartwright, Hunt, et al., 1973; missing citation
StateTeomegaeomegaexeomegaeyeBealphaegammaeDebetaereTrans.nu00
f 1Sigmau+ 76091 29 1927 19.0  1.703 30 0.020  31  1.113 f larrow b V 63141.5 Z
Alberti, Ashby, et al., 1968
           f larrow X V 76262.4 32
Alberti, Ashby, et al., 1968; missing citation; missing citation
D (3Sigmau+) (75260) 33 1957 19.7  1.73 34 0.025  35  1.104 D larrow X V (75450)
Alberti, Ashby, et al., 1968; missing citation; missing citation
e (1Delta2u) (75254) [1830] H   [1.682] 36     [1.119] e larrow a V 67499.6 37 Z
Alberti, Ashby, et al., 1968; Ogawa, 1970; Yamawaki and Ogawa, 1972; Collins, Husain, et al., 1973
StateTeomegaeomegaexeomegaeyeBealphaegammaeDebetaereTrans.nu00
e' (3Delta2u) (74915) [2052] H 38        e' larrow a V 67272 37 H
Alberti, Ashby, et al., 1968; Ogawa, 1970; Yamawaki and Ogawa, 1972; Collins, Husain, et al., 1973
d (1Pig) (69180) [1860] 39        (d larrow X) 69320 40
Trajmar, Cartwright, et al., 1976
C (3Pig) (65530) [1840] 41        (C larrow X) 65670 40
Cartwright, Hunt, et al., 1973; Huebner, Celotta, et al., 1975
B 3Sigmau- 49793.28 709.31 42 Z 10.65 42 -0.139 0.81902 42 43 44 0.01206 42 -5.56E-4 4.55E-6 45  1.60426 B lrarrow X 46 47 R 49358.15 Z
missing citation; missing citation; missing citation; missing citation; missing citation; Ackerman and Biaume, 1970; Creek and Nicholls, 1975
StateTeomegaeomegaexeomegaeyeBealphaegammaeDebetaereTrans.nu00
A 3Sigmau+ 35397.8 799.07 Z 12.16 48 -0.550 0.9106 0.01416 48 -9.7E-4 4.7E-6 49  1.5215 (A rarrow b) 50 (21886)
           (A rarrow a) 50 (27125
           A lrarrow X 51 52 R 35007.15 Z
missing citation; missing citation; missing citation
A' 3Deltau (34690) 53 (850) 54 (20) 54  (0.96) 55 (0.0262) 55    (1.48) (A' rarrow a) 50 (26440)
           A' larrow X 56 57 R (34320) 54
missing citation
StateTeomegaeomegaexeomegaeyeBealphaegammaeDebetaereTrans.nu00
c 1Sigmau- 33057.3 794.29 Z 12.736 58 -.2444 0.9155 0.01391 58 -7.40E-4 [7.4E-6]  1.5174 c rarrow a 59 (24782)
Richards and Johnson, 1976
           c lrarrow X 60 R 32664.1 Z
missing citation; Degen, 1968
b 1Sigmag+ 13195.1 1432.77 61Z 14.00 61  1.40037 61 0.01820 61  5.351E-6 62  1.22688 b rarrow a 63 5238.5
Noxon, 1961
           b lrarrow rarrow X 64 65 R 13120.91 66 Z
missing citation
StateTeomegaeomegaexeomegaeyeBealphaegammaeDebetaereTrans.nu00
a 1Deltag 7918.1 [1483.50] Z (12.9)  1.4264 0.0171  [4.86E-6]  1.21563 a lrarrow X 67 68 65 R 7882.39 Z
missing citation
X 3Sigmag- 0 1580.193 Z 11.981 69 .04747 [1.4376766] 70 0.01593 71 72  [4.839E-6] 70 72  1.20752 73  
Crawford, Welsh, et al., 1949; Shapiro and Gush, 1966; McKellar, Rich, et al., 1972
Rotation sp. 74 75
McKnight and Gordy, 1968; Gebbie, Burroughs, et al., 1969
Spin reorientation (fine structure) sp. 74 76
Miller and Townes, 1953; Zimmerer and Mizushima, 1961; West and Mizushima, 1966; Wilheit and Barrett, 1970; Amano and Hirota, 1974
Raman sp. 77
missing citation; missing citation; Fletcher and Rayside, 1974; missing citation
EPR sp.
Tinkham and Strandberg, 1955; Gerber, 1972; Cook, Zegarski, et al., 1973

Notes

1 Wight and Brion, 1974 obtain 530.8 eV from the electron energy loss spectrum.
2Strong X-ray absorption peak (excitation 1s0 rarrow 1pig).
3Possible upper state symmetries have been discussed on theoretical Leclercq, 1967 and empirical Lindholm, 1968 grounds. Several of these Rydberg levels have also been observed in the high resolution electron energy loss spectrum Geiger and Schroder, 1968.
4Strongly preionized.
5A weak satellite series approximately 50 cm-1 longward of the main bands has been observed by Codling and Madden, 1965.
6Preionization observed by photoionization mass-spectrometry Dehmer and Chupka, 1975.
7The limits refer to band origins; the approximate head-origin separation has been subtracted from the observed heads.
8Both preionization (to O2+ + e-) and predissociation (to O+ + O- for ngeq5) have been established by photoionization mass- spectrometry Dehmer and Chupka, 1975.
9The 0-0, 1-0, 2-0 bands are overlapped. Vibrational numbering confirmed by 18O2 isotope shifts.
10Rotational analyses for v=3,5,7; v=4,6,8,9 are diffuse.
11Probably progression II of Tanaka and Takamine, 1941, extended and reassigned by Katayama, Huffman, Tanaka [unpublished, see Figure 1 of Dehmer and Chupka, 1975].
12Preionization observed by photoionization mass-spectrometry Dehmer and Chupka, 1975. Several autoionizing levels have been studied by photoelectron spectroscopy Bahr, Blake, et al., 1971, Kinsinger and Taylor, 1973, Tanaka and Tanaka, 1973. See also Nicholson, 1963.
13These progressions have been reassigned and extended by Katayana, Huffman, Tanaka (see 11) and include most of the bands of progressions I, N, I', P of Price and Collins, 1935. They occur in the region of the second member (4ssigmag) of the Rydberg series beginning with H [ Lindholm, 1968, see 15). Other Rydberg series going to a 4Piu or A 2Piu may also be present; higher members possibly account for many unassigned bands in the region 810-740 Å (123000 - 135000 cm-1).
14That the diffuse nature of the bands is at least partly due to predissociation has been shown by the observation of 0-I lines in fluorescence; Carlson, 1974 gives cross sections for this reaction from 850 to 650 Å (117000 - 154000 cm-1).
15Long but strongly perturbed v' progression composed of bands previously Price and Collins, 1935 assigned to four shorter progressions H, H', M, M'; first member (3ssigmag) of a Rydberg series converging to a 4Piu of O2+ Lindholm, 1968, Edqvist, Lindholm, et al., 1970). The intensity distribution [ Huffman, Larrabee, et al., 1964, Matsunaga and Watanabe, 1967, see also Dehmer and Chupka, 1975] closely resembles that of the a 4Piu progression in the photoelectron spectrum Edqvist, Lindholm, et al., 1970.
16Very complex spectrum 90400 - 90700 cm-1.
17Vibrational numbering uncertain.
18 Ogawa and Yamawaki, 1969 assumed this to be a 3Sigmau+ state; reassigned by Chang and Ogawa, 1973.
19B1 = 1.698, D1 = 42E-6.
20Partial rotational analyses of a weak and diffuse 0-0 band and of stronger 1-0 and 2-0 bands Chang and Ogawa, 1973.
21The 1802 isotope effect shows that this is a 0-0 band Ogawa, Yamawaki, et al., 1975.
22The two components are assumed to correspond to the ground state splitting (A = 200) of O2+ Yamawaki and Ogawa, 1972, Collins, Husain, et al., 1973.
23Perturbed rotational structure. According to Yamawaki and Ogawa, 1972 these constants refer to the 1-0 band, the unresolved 0-0 band being at 79180 cm-1.
24Constants for Pi+; B0(Pi-) = 1.611, D0(Pi-) = 14E-6. Constants for the diffuse v=1 level were also determined.
25Group of six line-like features similar to F larrow X.
26v=1 diffuse
27The 18O2 isotope shift shows that this is a 0-0 band. F 3Piu is a mixed state resulting from the avoided crossing of the unstable 3Piu state (arising from 3P + 3P) with the lowest 3Piu Rydberg state (3psigmau); see Buenker and Peyerimhoff, 1975, Buenker, Peyerimhoff, et al., 1976. Oscillator strengths Huebner, Celotta, et al., 1975.
28The three strongest bands in this region at 80369, 82916, 85345 cm-1 [called "longest band", "second band", "third band" by Tanaka, 1952] have long resisted attempts at identification. Recent ab initio calculations Yoshimine, Tanaka, et al., 1976, Buenker, Peyerimhoff, et al., 1976 have shown that very probably they correspond to the second 3Sigmau- state formed by the avoided crossing of B 3Sigmau- with the lowest 3Sigmau- Rydberg state (3ppiu). The predicted omegae is of the order of 3000 cm-1. All three bands are diffuse [O(1D) atoms have been detected in the predissociation of E 3Sigmau- Stone, Lawrence, et al., 1976] and show double peaks (two close double peaks for the "second band"). In 1802 the rotational structure of the "longest band" is resolved [B'= 1.3072 Ogawa, 1975, D'= 1.8E-6 Ogawa, 1975, lambda'= 3.37 Ogawa, 1975, gamma'= +0.045 Ogawa, 1975] and confirms that the upper state is indeed 3Sigmau- Ogawa, Yamawaki, et al., 1975. On the basis of the observed isotope shift Ogawa, Yamawaki, et al., 1975 prefer the assignment of the "longest band" as 1-0b. [see also Buenker, Peyerimhoff, et al., 1976]. f values of 0.0102, 0.0080, 0.0015, for three bands have been determined from electron energy loss measurements Huebner, Celotta, et al., 1975.
29alpha state of Alberti, Ashby, et al., 1968, progression II of Tanaka, 1952.
30v=2 diffuse. Rotational constants for 18O2 in Ogawa, 1975.
31D2= 25.8E-6, D3= 7E-6, D4= 10E-6.
32The 0-0 band is not observed since it is in the continuum which covers the 1300 Å region.
33beta state of Alberti, Ashby, et al., 1968 who assumed it to be 1Sigmau+; reassigned by Ogawa and Yamawaki, 1969. Progression I of Tanaka, 1952.
34Levels other than v=2 and 3 are too diffuse for analysis, both in 16O2 and 18O2; for the latter see Ogawa, 1975.
35D2 = 14.8E-6; D3 = 21.0E-6.
36(diffuse lines)
37See 22.
38DeltaG(3/2) = 1698, DeltaG(5/2) = 1838.
39DeltaG(3/2) = 1770, DeltaG(5/2) ~1800.
40From electron energy loss spectra. C and d are considered to be the lowest Rydberg states (3ssigmag) of O2. Apparent oscillator strengths, summed over the first four bands of the C-X progression, yield an f value of f= 0.00074 Huebner, Celotta, et al., 1975.
41DeltaG(3/2) = 1960 Cartwright, Hunt, et al., 1973, Huebner, Celotta, et al., 1975, DeltaG(5/2) = 1780 Cartwright, Hunt, et al., 1973, Huebner, Celotta, et al., 1975 [average of values given by Cartwright, Hunt, et al., 1973 and Huebner, Celotta, et al., 1975].
42omegaeye = -0.139, gammae = -0.000556 from a low order fit to v leq 4; the representation of levels having v leq 13 requires seven Yi0 and seven Yi1 coefficients Krupenie, 1972, Albritton, Schmeltekopf, et al., 1979; T0 values of Ackerman and Biaume, 1970 (absorption) and Creek and Nicholls, 1975 (emission) agree to better than 0.1 cm-1 [note, however, two typographical errors for G0 and G3 in Table 5 of Creek and Nicholls, 1975]. Convergence limit of the vibrational levels at 57127.5~ cm-1 Brix and Herzberg, 1954. RKR potential Krupenie, 1972, Vanderslice, Mason, et al., 1960, Ginter and Battino, 1965.
43The spin splitting constants at low v are lambda = 1.5, -gamma ~ 0.04 cm-1. They increase rapidly above v~12 Brix and Herzberg, 1954, Bergeman and Wofsy, 1972.
44Predissociation above v=2 established by line width measurements in absorption Wilkinson and Mulliken, 1957, Carroll, 1959, Hudson and Carter, 1968, Ackerman and Biaume, 1970, Snopko, 1970, Hudson and Mahle, 1972; maximum at v=4, subsidiary peaks at v=7,11. Ab initio calculations Schaefer and Miller, 1971, Julienne and Krauss, 1975, Julienne, 1976 show that the repulsive 5Piu state from normal atoms is the main contributor to the predissociation with smaller contributions from 1Piu, 3Piu [earlier investigators assumed this to be the only contributor Riess and Ben-Aryeh, 1969, Murrell and Taylor, 1969, Child, 1970, Durmaz and Murrell, 1971] and 3Sigmau+. Evidence for inverse predissociation has been foumd by Myers and Bartle, 1968; see also Wray and Fried, 1971, Sharma and Wray, 1971.
45beta =0.22E-6 for low v; Dv increases rapidly above v~4.
46The B state levels have been observed in absorption from v'=0 to the convergence limit (see 42) Brix and Herzberg, 1954, Ackerman and Biaume, 1970. Absorption by vibrationally excited O2(v" leq 5) Ogawa, 1966, Ogawa and Chang, 1968; data for 17O16O, 18O16O, 18O2 Halmann, 1964, Halmann and Laulicht, 1965; absorption in inert gas matrices Bass and Broida, 1964, Schnepp and Dressler, 1965, Boursey, Roncin, et al., 1970 and Fugol, Gimpelevich, et al., 1976. The formation of O(1D) atoms by photoabsorption in the adjoining continuum has been verified by Stone, Lawrence, et al., 1976. Emission bands with low v' and high v" are observed in various electrical discharges Feast, 1950, Herman, Herman, et al., 1961, Creek and Nicholls, 1975.
47For intensity measurements in the discrete portion of the B-X system see Bethke, 1959, Blake, Carver, et al., 1966, Farmer, Fabian, et al., 1968, Hudson and Carter, 1968, Ackerman, Biaume, et al., 1970, Hasson, Hebert, et al., 1970, Huebner, Celotta, et al., 1975, and in the continuum Kosinskaya and Startsev, 1965, Blake, Carver, et al., 1966, Goldstein and Mastrup, 1966, Huebner, Celotta, et al., 1975; at the absorption maximum near 1445 Å (69200 cm-1) the absorption coefficient is 382 cm-1 (sigma = 1.42E-17 cm2) Goldstein and Mastrup, 1966. Absorption f values vary from 3.4E-10 for the 0-0 band to 3.4E-5 for the 14-0, 15-0 bands to 1.3E-5 for the 20-0 band, yielding an oscillator strength sum of ~32E-5 for the Schumann-Runge bands. The overall electronic absorption oscillator strength is 0.162 which represents an upper limit if, as suggested by Huebner, Celotta, et al., 1975 and recently confirmed by Cartwright, Fiamengo, et al., 1976, the continuum contains contributions from other dissociative states; see also Julienne, Neumann, et al., 1976. A rather different total f value of 0.040 is derived from shock-tube absorption and emission studies Treanor and Wurster, 1960, Krindach, Sobolev, et al., 1963, Buttrey, 1969; the discrepancy is probably due to the r-dependence of the electronic transition moment Marr, 1964, Halmann and Laulicht, 1967, Allison, Dalgarno, et al., 1971, Julienne, Neumann, et al., 1976. Franck-Condon factors based on RKR and similar potentials Jarmain, 1963, Halmann and Laulicht, 1967, Harris, Blackledge, et al., 1969, Krupenie, 1972, Albritton, Schmeltekopf, et al., 1979; Halmann and Laulicht, 1967 give data for 18O2. The spectral emissivity in the Schumann-Runge bands has been discussed by Ben-Aryeh, 1968, Buttrey, 1969. Franck-Condon densities Jarmain and Nicholls, 1964.
48The constants of Herzberg, 1952 have been adjusted Jarmain and Nicholls, 1967, Krupenie, 1972 to the revised vibrational numbering (v' raised by one unit) of Broida and Gaydon, 1954. The spin- splitting constants for low v are lambda= -4.95 and gamma ~0; they decrease appreciably above v~7. RKR potential Vanderslice, Mason, et al., 1960, Degen, Innanen, et al., 1968, Jarmain, 1972, Krupenie, 1972.
49Dv increases rapidly above v~4.
50The tentative identification of the A rarrow b transition in an oxygen afterglow by Broida and Gaydon, 1954 was not confirmed by Barth and Kaplan, 1957. Other unidentified features in the nightglow and in the oxygen afterglow have been variously attributed to the A rarrow a and A' rarrow a transitions by Wraight, 1976 and Chamberlain, 1958, respectively. A high resolution trace of one of these bands at 4007 Å can be seen in Figure 1 of Degen, 1968.
51First observed in absorption at atmospheric pressure and a path of >25 m Herzberg, 1932, Herzberg, 1952. The bands occur in emission in the nightglow Chamberlain, 1955, Chamberlain, 1958 and in various afterglows Broida and Gaydon, 1954, Barth and Kaplan, 1957, Barth and Patapoff, 1962, Degen and Nicholls, 1968. According to Broida and Peyron, 1960, Bass and Broida, 1964 bands correlated with this system have also been observed in matrix isolation studies; these bands have recently been reassigned, see 57.
52For detailed intensity measurements in the discrete region and in the adjoining continuum see Ditchburn and Young, 1962, Blake, Carver, et al., 1966, Degen and Nicholls, 1969, Ogawa, 1971, Hasson and Nicholls, 1971. The electronic absorption oscillator strength is cross sections ~E-7; Cross sections in the continuum vary from ~0.5E-24 cm2 at 2400 Å to ~30E-24 cm2 at 1920 Å where transitions to other dissociative states begin to make significant contributions to the observed intensity Hasson and Nicholls, 1971. Franck-Condon factors and Franck-Condon densities Jarmain and Nicholls, 1967, Degen, Innanen, et al., 1968, Jarmain, 1972, Krupenie, 1972.
53The separation of the F3 and F2 components in v=6, extrapolated to J=0, is 145.9 cm-1.
54The vibrational constants and v00 have been estimated from measurements of the diffuse high-pressure bands (see 56). The only accurately known vibrational interval is DeltaG(11/2) = 611.2 for the F3 component Herzberg, 1953. The vibrational numbering is uncertain.
55Extrapolated from B5 and B6 assuming a linear Bv curve; the v numbering has been estimated (see 54).
56Only two weak bands have been analyzed at low pressure and 800 m path length Herzberg, 1953. At high pressure and in liquid O2 a fairly strong progression of diffuse triplets has been studied by many investigators. This progression appears to be the analogue in (O2)2 of the A' larrow X bands (their intensity increases with the square of the pressure) Wulf, 1928, Finkelnburg and Steiner, 1932, Herman, 1939, Herzberg, 1953. For lack of other information the A' larrow X 0-0 band is assumed to be at the position of the first diffuse high-pressure band.
57Visible emission bands of oxygen in low temperature matrices Broida and Peyron, 1960 have recently been reinterpreted Richards and Johnson, 1976 as belonging to the A' rarrow X system.
58omegaeze ~ +0.00055. The constants refer to the revised vibrational numbering suggested by Degen, 1968; see 60.
59This system was only observed in Xe matrices (v00 = 24552) by excitation with VUV light.
60In absorption the 6-0,... ,11-0 bands [new v' numbering of Degen, 1968, 1-0,... ,6-0 in the old numbering of Herzberg, 1953] have been observed with path lengths of 800 m atm Herzberg, 1953; in emission several bands with low v' are seen in the afterglow of an oxygen-argon mixture Degen and Nicholls, 1966, Degen, 1968. The v'=0 progression is the strongest feature of the Venus night airglow Lawrence, Barth, et al., 1977.
61These constants have been re-evaluated [ Albritton, Harrop, et al., 1973, see also Creek and Nicholls, 1975] from the measurements of the b-X system Babcock and Herzberg, 1948 using improved lower state constants; gammae = -0.000042. RKR potential curve Albritton, Harrop, et al., 1973. Constants for 16O18O, 16O17O in Babcock and Herzberg, 1948.
62Dv= +0.0318(v+1/2) + 0.00l2(v+1/2)2 Albritton, Harrop, et al., 1973. The Dv values have been calculated Albritton, Harrop, et al., 1973 using vibrational wavefunctions computed from the experimental potential curve; see Albritton, Harrop, et al., 1973, 2.
63Q branch of the 0-0 band observed in a discharge through O2 and He. Absolute transition probability ~2.5E-3s-1.
64In absorption observed in the solar spectrum; in the laboratory with more than 1m path. In emission in the aurora and nightglow Meinel, 1950 as well as in various discharges Kaplan, 1947, Kvifte, 1951, Herman, Herman, et al., 1961, Noxon, 1961. Band intensities [in cm-1 km-1 atm-1 (STP)] for the 0-0, 1-0, 2-0 bands are 532, 40.8, 1.52, respectively Miller, Boese, et al., 1969; slightly smaller values in Galkin, Zhukova, et al., 1972. The transition probability for the 0-0 band is 0.075 s-1 [average of values given by Miller, Boese, et al., 1969 and Galkin, Zhukova, et al., 1972]. Dianov-Klokov, 1964 gives the band oscillator strengths f00 = 2.5E-10 Dianov-Klokov, 1964, f10 ~0.2E-10 Dianov-Klokov, 1964. RKR Franck- Condon factors Krupenie, 1972, Albritton, Schmeltekopf, et al., 1979; rotational intensity distribution and pressure broadening Burch and Gryvnak, 1969, Miller, Boese, et al., 1969, Galkin, Zhukova, et al., 1972.
65Pressure induced spectra a larrow X, b larrow X as well as simultaneous transitions in two colliding molecules have been studied by many investigators. See recent papers by Findlay, 1970, McKellar, Rich, et al., 1972 which refer to earlier work.
66 Albritton, Harrop, et al., 1973 give v00 = 13122.235 cm-1 Albritton, Harrop, et al., 1973, differing by +2/3 lambda (spin-spin interaction in X 3Sigmag-) from the zero line of Babcock and Herzberg, 1948.
67EPR spectra of O2(1Deltag) Falick, Mahan, et al., 1965, Miller, 1971; for 17O16O see Arrington, Falick, et al., 1971.
68Observed in absorption in the solar spectrum Herzberg and Herzberg, 1947, in emission in a discharge Noxon, 1961 and in the day and twilight glow Jones and Harrison, 1958, Noxon and Jones, 1962, Gattinger, 1968. Values given for the transition probability A00(s-1) are 2.58E-4 Badger, Wright, et al., 1965, 1.9E-4 Jones and Harrison, 1958, 1.5E-4 Jones and Gattinger, 1963. Franck-Condon factors Nicholls, Fraser, et al., 1960, Krupenie, 1972, Albritton, Schmeltekopf, et al., 1979; Haslett and Fehsenfeld, 1969.
69omegaeze = -0.001273 Krupenie, 1972, Albritton, Schmeltekopf, et al., 1979, see also Curry and Herzberg, 1934. DeltaG(1/2) = 1556.381 Babcock and Herzberg, 1948, Albritton, Harrop, et al., 1973, Fletcher and Rayside, 1974, higher DeltaG values are less accurately known. G(v) values for v leq 28 are listed in Creek and Nicholls, 1975. RKR potential curve Vanderslice, Mason, et al., 1960, 2, Krupenie, 1972, Albritton, Schmeltekopf, et al., 1979.
70From a re-evaluation by Johns and Lepard, 1975 of all available microwave and photographic (electronic and Raman) data; these constants supersede earlier results of Welch and Mizushima, 1972 and are in very good agreement with Steinbach and Gordy, 1975, Tomuta, Mizushima, et al., 1975. Spin splitting constants lambda0 = +1.9847511, gamma0 = -0.00842536; higher order (centrifugal distortion) constants in Johns and Lepard, 1975, Steinbach and Gordy, 1975, Tomuta, Mizushima, et al., 1975, see also Veseth and Lofthus, 1974. For v=1, lambda1 = +1.989586 Amano and Hirota, 1974, gamma1 = -0.0084468 Amano and Hirota, 1974, see also Cook, Zegarski, et al., 1973.
71alphav= +0.0000641(v+1/2)2 - 2.85E-6(v+1/2)3 Krupenie, 1972, Albritton, Schmeltekopf, et al., 1979. B1 = 1.42192 Albritton, Harrop, et al., 1973, Amano and Hirota, 1974, Creek and Nicholls, 1975; see also Babcock and Herzberg, 1948.
72Bv and Dv values for v leq 28 are listed in Creek and Nicholls, 1975.
73Rot.-Vibr. sp. (collision induced)
74For microwave data on 18O2 see Steinbach and Gordy, 1973, on 16O18O Amano and Hirota, 1974, Steinbach and Gordy, 1975.
75Laser magnetic resonance spectra Mizushima, Wells, et al., 1972, Evenson and Mizushima, 1972, Tomuta, Mizushima, et al., 1975.
76The Stark effect of the 118 GHz fine structure transition (N=1,J=1larrowJ=0) has been observed by Gustafson and Gordy, 1974 leading to a reliable value for the polarizability anisotropy alpha(parallel) - alpha(perp) = 1.12 Å3 Gustafson and Gordy, 1974.
77For Raman data on 16O18O and 18O2 see Edwards, Good, et al., 1976, Harney and Milanovich, 1976. The 2-1 hot band was recently resolved in the purely isotropic part of the scattered light Altmann, Klockner, et al., 1977. Spin structure Rich and Lepard, 1971.
7841260 ± 15 cm-1, from the convergence limit of the B larrow X bands Brix and Herzberg, 1954.
79From the high resolution photoelectron spectrum of Samson and Gardner, 1975, see also Al-Joboury, May, et al., 1965, Turner and May, 1966, Turner, 1968. Photoionization studies [ McNeal and Cook, 1966, Samson and Cairns, 1966, additional references in Samson and Gardner, 1975] give appearance potentials of ~12.067 eV.
80Calculated from the energy levels of O2+
81From the X-ray photoelectron spectrum Siegbahn, Nordling, et al., 1969.

References

Go To: Top, Constants of diatomic molecules, Notes

Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Krupenie, 1972
Krupenie, P.H., The spectrum of molecular oxygen, J. Phys. Chem. Ref. Data, 1972, 1, 423. [all data]

Gilmore, 1965
Gilmore, F.R., Potential energy curves for N2, NO, O2 and corresponding ions, J. Quant. Spectry. Radiative Transfer, 1965, 5, 369. [all data]

Freund, 1971
Freund, R.S., Dissociation by electron impact of oxygen into metastable quintet and long-lived high-Rydberg atoms, J. Chem. Phys., 1971, 54, 3125. [all data]

Albritton, Schmeltekopf, et al., 1979
Albritton; Schmeltekopf; Zare, Diatomic Intensity Factors, to be published, cited in Huber and Herzberg, 1979, Wiley, 1979, 1. [all data]

Buenker and Peyerimhoff, 1975
Buenker, R.J.; Peyerimhoff, S.D., Ab initio study of the mixing of valence and Rydberg states in O2: CI potential curves for the 3«SIGMA»u-, 3«DELTA»u and 3«PI»u states, Chem. Phys. Lett., 1975, 34, 225. [all data]

Moss and Goddard, 1975
Moss, B.J.; Goddard, W.A., III, Configuration interaction studies on low-lying states of O2, J. Chem. Phys., 1975, 63, 3523. [all data]

Beebe, Thulstrup, et al., 1976
Beebe, N.H.F.; Thulstrup, E.W.; Andersen, A., Configuration interaction calculations of low-lying electronic states of O2,O2+, and O22+, J. Chem. Phys., 1976, 64, 2080. [all data]

Nakamura, Morioka, et al., 1971
Nakamura; Morioka; Hayaishi; Ishiguro; Sasanuma, 3rd International Conference on Vacuum Ultraviolet Radiation Physics - Paper 1pA1-6, Tokyo, 1971, 0. [all data]

Wight and Brion, 1974
Wight, G.R.; Brion, C.E., K-shell excitations in NO and O2 by 2.5 keV electron impact, J. Electron Spectrosc. Relat. Phenom., 1974, 4, 313. [all data]

LaVilla, 1975
LaVilla, R.E., The O K«alpha» and C K«alpha» emission and O K absorption spectra from O2 and CO2. IV, J. Chem. Phys., 1975, 63, 2733. [all data]

Lee, Carlson, et al., 1973
Lee, L.C.; Carlson, R.W.; Judge, D.L.; Ogawa, M., The absorption cross sections of N2, O2, CO, NO, CO2, N2O, CH4, C2H4, C2H6 and C4H10 from 180 to 700 Å, J. Quant. Spectrosc. Radiat. Transfer, 1973, 13, 1023. [all data]

Watson, Lang, et al., 1973
Watson, W.S.; Lang, J.; Stewart, D.T., Photoabsorption coefficients of molecular oxygen in the 400-600 Å region, Phys. Lett. A, 1973, 44, 293. [all data]

Carlson, 1974
Carlson, R.W., Extreme ultraviolet photodissociative excitation of molecular oxygen, J. Chem. Phys., 1974, 60, 2350. [all data]

Lee, Carlson, et al., 1974
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Weissler and Lee, 1952
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Aboud, Curtis, et al., 1955
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De Reilhac and Damany-Astoin, 1964
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Codling and Madden, 1965
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Yoshino and Tanaka, 1968
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Tanaka and Takamine, 1941
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Ogawa, 1968
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Lindholm, 1968
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Namioka, Ogawa, et al., 1962
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Price and Collins, 1935
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Watanabe, 1958
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Huffman, Larrabee, et al., 1964
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Cook and Metzger, 1964
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Matsunaga and Watanabe, 1967
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Cook, Ogawa, et al., 1973
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Dehmer and Chupka, 1975
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Kosinskaya and Startsev, 1965
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Ogawa and Ogawa, 1975
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Ogawa, 1970
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Clark and Wayne, 1970
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Tanaka, 1952
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Yamawaki and Ogawa, 1972
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Chang and Ogawa, 1973
Chang; Ogawa, Internal Technical Report University of Southern California, Rpt. Vac-UV-140, 1973, 1. [all data]

Ogawa, Yamawaki, et al., 1975
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Collins, Husain, et al., 1973
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Alberti, Ashby, et al., 1968
Alberti, F.; Ashby, R.A.; Douglas, A.E., Absorption spectra of O2 in the a1«DELTA»g, b1«SIGMA»g+, and X3«SIGMA»g- states, Can. J. Phys., 1968, 46, 337. [all data]

Chang and Ogawa, 1972
Chang, H.C.; Ogawa, M., Rotational analysis of a high-resolution absorption band of O2 at 1161 Å, J. Mol. Spectrosc., 1972, 44, 405. [all data]

Cartwright, Hunt, et al., 1973
Cartwright, D.C.; Hunt, W.J.; Williams, W.; Trajmar, S.; Goddard, W.A., III, Theoretical and experimental (electron-impact) studies of the low-lying Rydberg states in O2, Phys. Rev. A: Gen. Phys., 1973, 8, 2436. [all data]

Trajmar, Cartwright, et al., 1976
Trajmar, S.; Cartwright, D.C.; Hall, R.I., Electron impact excitation of the Rydberg states in O2 in the 7-10 eV energy-loss region, J. Chem. Phys., 1976, 65, 5275. [all data]

Huebner, Celotta, et al., 1975
Huebner, R.H.; Celotta, R.J.; Mielczarek, S.R.; Kuyatt, C.E., Apparent oscillator strengths for molecular oxygen derived from electron energy-loss measurements, J. Chem. Phys., 1975, 63, 241. [all data]

Ackerman and Biaume, 1970
Ackerman, M.; Biaume, F., Structure of the Schumann-Runge bands from the 0-0 to the 13-0 band, J. Mol. Spectrosc., 1970, 35, 73. [all data]

Creek and Nicholls, 1975
Creek, D.M.; Nicholls, R.W., A comprehensive re-analysis of the O2(B3«SIGMA»u- - X3«SIGMA»g-) Schumann-Runge band system, Proc. R. Soc. London A, 1975, 341, 517. [all data]

Richards and Johnson, 1976
Richards, J.L.; Johnson, P.M., The visible emissions of molecular oxygen in rare gas solids, J. Chem. Phys., 1976, 65, 3948. [all data]

Degen, 1968
Degen, V., The Herzberg II (c1«SIGMA»u- - X3«SIGMA»g-) system of O2 in emission in the oxygen-argon afterglow, Can. J. Phys., 1968, 46, 783. [all data]

Noxon, 1961
Noxon, J.F., Observation of the (b1«SIGMA»g+-a1«DELTA»g) transition in O2, Can. J. Phys., 1961, 39, 1110. [all data]

Crawford, Welsh, et al., 1949
Crawford, M.F.; Welsh, H.L.; Locke, J.L., Infra-red absorption of oxygen and nitrogen induced by intermolecular forces, Phys. Rev., 1949, 75, 1607. [all data]

Shapiro and Gush, 1966
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McKellar, Rich, et al., 1972
McKellar, A.R.W.; Rich, N.H.; Welsh, H.L., Collision-induced vibrational and electronic spectra of gaseous oxygen at low temperatures, Can. J. Phys., 1972, 50, 1. [all data]

McKnight and Gordy, 1968
McKnight, J.S.; Gordy, W., Measurement of the submillimeter-wave rotational transition of oxygen at 424 kMc/sec, Phys. Rev. Lett., 1968, 21, 1787. [all data]

Gebbie, Burroughs, et al., 1969
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Miller and Townes, 1953
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Zimmerer and Mizushima, 1961
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West and Mizushima, 1966
West, B.G.; Mizushima, M., Absorption spectrum of the oxygen molecule in the 55-65-Gc/sec region, Phys. Rev., 1966, 143, 31. [all data]

Wilheit and Barrett, 1970
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Amano and Hirota, 1974
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Fletcher and Rayside, 1974
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Tinkham and Strandberg, 1955
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Gerber, 1972
Gerber, P., Hyperfeinstruktur des Elektronenspinresonanzspektrums von molekularem Sauerstoff in der Gasphase, Helv. Phys. Acta, 1972, 45, 655. [all data]

Cook, Zegarski, et al., 1973
Cook, T.J.; Zegarski, B.R.; Breckenridge, W.H.; Miller, T.A., Gas phase EPR of vibrationally excited O2, J. Chem. Phys., 1973, 58, 1548. [all data]

Leclercq, 1967
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Geiger and Schroder, 1968
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Bahr, Blake, et al., 1971
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Kinsinger and Taylor, 1973
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Tanaka and Tanaka, 1973
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Nicholson, 1963
Nicholson, A.J.C., Photo-ionization efficiency curves. Measurement of ionization potentials and interpretation of fine structure, J. Chem. Phys., 1963, 39, 954. [all data]

Edqvist, Lindholm, et al., 1970
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Ogawa and Yamawaki, 1969
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Buenker, Peyerimhoff, et al., 1976
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Yoshimine, Tanaka, et al., 1976
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Stone, Lawrence, et al., 1976
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Ogawa, 1975
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Brix and Herzberg, 1954
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Vanderslice, Mason, et al., 1960
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Ginter and Battino, 1965
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Bergeman and Wofsy, 1972
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Wilkinson and Mulliken, 1957
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Carroll, 1959
Carroll, P.K., Predissociation in the Schumann-Runge bands of oxygen, Astrophys. J., 1959, 129, 794. [all data]

Hudson and Carter, 1968
Hudson, R.D.; Carter, V.L., Absorption of oxygen at elevated temperatures (300 to 900 K) in the Schumann-Runge system, J. Opt. Soc. Am., 1968, 58, 1621. [all data]

Snopko, 1970
Snopko, V.N., Absorption hot bands of the Schumann-Runge oxygen system, Opt. Spectrosc. Engl. Transl., 1970, 29, 445, In original 835. [all data]

Hudson and Mahle, 1972
Hudson, R.D.; Mahle, S.H., Photodissociation rates of molecular oxygen in the mesosphere and lower thermosphere, J. Geophys. Res., 1972, 77, 2902. [all data]

Schaefer and Miller, 1971
Schaefer, H.F., III; Miller, W.H., Curve crossing of the B3«SIGMA»u- and 3«PI»u states of O2 and its relation to predissociation in the Schumann-Runge bands, J. Chem. Phys., 1971, 55, 4107. [all data]

Julienne and Krauss, 1975
Julienne, P.S.; Krauss, M., Predissociation of the Schumann-Runge bands of O2, J. Mol. Spectrosc., 1975, 56, 270. [all data]

Julienne, 1976
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Notes

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