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zirconium oxide


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: Klaus P. Huber and Gerhard H. Herzberg

Data collected through August, 1975

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 90Zr16O
StateTeomegaeomegaexeomegaeyeBealphaegammaeDebetaereTrans.nu00
Additional unidentified systems in gas phase emission:
a) Headless bands in the region 12600 - 13200 cm-1; no analysis.
Kiess, 1948; Afaf, 1950
b) Isolated R shaded band (one R, one P branch) at 12203.1 cm-1, accompanied by a weaker head at 12216.7 cm-1.
missing citation; Akerlind, 1956; missing citation
c) 1            10750.3 H
Meggers and Kiess, 1932; Afaf, 1950
StateTeomegaeomegaexeomegaeyeBealphaegammaeDebetaereTrans.nu00
c)            10731.4 H
Meggers and Kiess, 1932; Afaf, 1950
            10715.3 H
Meggers and Kiess, 1932; Afaf, 1950
            10700.1 H
Meggers and Kiess, 1932; Afaf, 1950
            10685.3 H
Meggers and Kiess, 1932; Afaf, 1950
and in matrix absorption at 17025 2 and 19397 3 cm-1.
Weltner and McLeod, 1965
StateTeomegaeomegaexeomegaeyeBealphaegammaeDebetaereTrans.nu00
f (3Delta)           f rarrow a R 33993.7 H
Afaf, 1949; Afaf, 1950
           f rarrow a R 33888.4 H
Afaf, 1949; Afaf, 1950
           f rarrow a R 33685.2 H
Afaf, 1949; Afaf, 1950
e           e rarrow (a) R 28780.3 4 HQ
Afaf, 1949; Afaf, 1950
           e rarrow (a) R 28620.1 4 HQ
Afaf, 1949; Afaf, 1950
           e rarrow (a) R 28501.7 4 HQ
Afaf, 1949; Afaf, 1950
StateTeomegaeomegaexeomegaeyeBealphaegammaeDebetaereTrans.nu00
E 1Sigma+ 27212.4 843.27 Z 3.04  0.3951 0.0019  3.4E-7  1.7726 E lrarrow X 5 6 R 27144.71 Z
Afaf, 1949; Afaf, 1950; missing citation; missing citation; Weltner and McLeod, 1965; Nicholls and Tyte, 1967; Liszt and Smith, 1971
D 1Delta y + 19321.5 [835.4] Z 2.56 H  0.3986 0.0021  3.8E-7  1.7648 D rarrow A R 19272.55 Z
Afaf, 1950, 2; missing citation; missing citation; Nicholls and Tyte, 1967
d 3Delta x + 22314.9 820.6 H 3.31  [0.3953] (0.0021)  [2.4E-7]  1.7761 d lrarrow a 5 R 21631.48 Z
missing citation; missing citation; Afaf, 1950; missing citation; missing citation; Ortenberg, 1962; Ortenberg and Glasko, 1963; Singh and Pathak, 1967; Nicholls and Tyte, 1967; Schoonveld and Sundaram, 1974
x + 21894.3 820.6 H 3.31  [0.3926] (0.0021)  [1.8E-7]  1.7761 d lrarrow a 5 R 21548.46 Z
missing citation; missing citation; Afaf, 1950; missing citation; missing citation; Ortenberg, 1962; Ortenberg and Glasko, 1963; Singh and Pathak, 1967; Nicholls and Tyte, 1967; Schoonveld and Sundaram, 1974
x + 21594.3 820.6 H 3.31  [0.3896] (0.0021)  [3.5E-7]  1.7761 d lrarrow a 5 R 21536.36 Z
missing citation; missing citation; Afaf, 1950; missing citation; missing citation; Ortenberg, 1962; Ortenberg and Glasko, 1963; Singh and Pathak, 1967; Nicholls and Tyte, 1967; Schoonveld and Sundaram, 1974
StateTeomegaeomegaexeomegaeyeBealphaegammaeDebetaereTrans.nu00
c 3Pir x + 18137.6 845.4 HR 3.64  [0.4058] 7 (0.0023)  [3.9E-7]  1.756 c lrarrow a 5 R 17466.46 8 Z
missing citation; missing citation; missing citation; Nicholls and Tyte, 1967; Lindgren, 1973; Schoonveld and Sundaram, 1974
x + 18079.4 845.4 HR 3.64  [0.4032] 7 (0.0023)  [5.0E-7]  1.756 c lrarrow a 5 R 17745.89 8 Z
missing citation; missing citation; missing citation; Nicholls and Tyte, 1967; Lindgren, 1973; Schoonveld and Sundaram, 1974
x + 18041.3 845.4 HR 3.64  [0.3960] 7 (0.0023)  [2.4E-7]  1.756 c lrarrow a 5 R 17995.70 Z
missing citation; missing citation; missing citation; Nicholls and Tyte, 1967; Lindgren, 1973; Schoonveld and Sundaram, 1974
b 3Phir x + 16700.5 853.9 HR 3.14  [0.40438] 0.00191 9  [3.642E-7] 10  1.75143 b lrarrow a 5 R 16033.81 11 Z
missing citation; Tanaka and Horie, 1941; missing citation; missing citation; Ortenberg, 1962; Ortenberg and Glasko, 1963; Nicholls and Tyte, 1967; Singh and Pathak, 1967, 2; missing citation; Tatum and Balfour, 1973; Schoonveld and Sundaram, 1974
x + 16070.4 853.9 HR 3.14  [0.40368] 0.00210 9  [3.617E-7] 10  1.75143 b larrow .a 5 R 15741.31 11 Z
missing citation; Tanaka and Horie, 1941; missing citation; missing citation; Ortenberg, 1962; Ortenberg and Glasko, 1963; Nicholls and Tyte, 1967; Singh and Pathak, 1967, 2; missing citation; Tatum and Balfour, 1973; Schoonveld and Sundaram, 1974
x + 15468.0 853.9 HR 3.14  [0.40307] 0.00198 9  [3.562E-7] 10  1.75143 b lrarrow a 5 R 15426.78 11 Z
missing citation; Tanaka and Horie, 1941; missing citation; missing citation; Ortenberg, 1962; Ortenberg and Glasko, 1963; Nicholls and Tyte, 1967; Singh and Pathak, 1967, 2; missing citation; Tatum and Balfour, 1973; Schoonveld and Sundaram, 1974
StateTeomegaeomegaexeomegaeyeBealphaegammaeDebetaereTrans.nu00
B 1Pi 15443 859 12 3  [0.40154] 13   [3.52E-7]  [1.75832] B lrarrow X 5 6 R 15383.41 14 Z
Gatterer, Junkes, et al., 1957; Weltner and McLeod, 1965; Balfour and Tatum, 1973
A 1Delta y 938.1 H 1.80  [0.4167] (0.0012)  [3.5E-7]  [1.7260]  
a 3Delta x + 625.5 936.5 HR 3.47  [0.41573] [0.00173] 10  [3.309E-7]  [1.7285]  
x + 287.91 936.5 HR 3.47  [0.41475] [0.00190] 10  [3.269E-7]  [1.7285]  
x 936.5 HR 3.47  [0.41328] [0.00178] 10  [3.169E-7]  [1.7285]  
X 1Sigma+ 0 969.76 Z 4.90  [0.42263] [0.0023] 10  [3.19E-7]  [1.7116] 15  

Notes

1Mostly R shaded heads in the region 10500 - 11800 cm-1; tentative analysis Afaf, 1950 gives omega'e = 862.9, omega'ex'e = 8.8; omega"e = 945.4, omega"ex"e = 8.6; uncertain.
2In a Ne matrix; DeltaG'(1/2) = 872. For tentative assignments of gas phase emission bands in the same region see Gatterer, Junkes, et al., 1957.
3In a Ne matrix; DeltaG'(1/2) = 836.
4The stronger R heads are at 28512.0, 28630.4, and 28790.5 cm-1.
5Absorption in stellar atmospheres Davis, 1947, Herbig, 1949, Davis and Keenan, 1969.
6Absorption in rare gas matrices Weltner and McLeod, 1965.
7Lambda-type doubling, see Lindgren, 1973.
8nu00 (3Pi1 - 3Delta1) = 18033.80, nu00 (3Pi2 - 3Delta2) = 17804.1.
9B0 - B1; constants for v=2 in Tatum and Balfour, 1973.
10Dv values for v=1, 2 in Tatum and Balfour, 1973.
11{J'=0} relative to {J"=0}. A different definition was used in Tatum and Balfour, 1973.
12From the matrix (Ne) absorption spectrum, in good agreement with omega = 858 from Kratzer's relation.
13Lambda-type doubling, Delta nufe = +0.00024J(J+1).
14{J'=0} relative to J"=0. A different definition was used in Balfour and Tatum, 1973.
15IR fundamental 19
16Thermochemical value (mass-spectrometry) Chupka, Berkowitz, et al., 1957, Brewer and Rosenblatt, 1969, Ackermann and Rauh, 1974, Murad and Hildenbrand, 1975.
17By electron impact Rauh and Ackermann, 1974, Murad and Hildenbrand, 1975.
18The energy of a 3Delta above X 1Sigma is estimated Veits, Gurvich, et al., 1974 as 1700 ± 250 cm-1 from the temperature dependence of the integral absorption coefficients for the 0-0 bands of E-X and d-a. The triplet splittings derive from the observation Lindgren, 1973 of two satellite bands of beta(0-0); see 8.
19In a Ne matrix at 4 K Weltner and McLeod, 1965.

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.

Kiess, 1948
Kiess, C.C., Red and infrared bands of titanium and zirconium oxides, Publ. Astron. Soc. Pac., 1948, 60, 252. [all data]

Afaf, 1950
Afaf, M., Band-spectrum of ZrO, Proc. Phys. Soc. London Sect. A, 1950, 63, 1156. [all data]

Akerlind, 1956
Akerlind, L., The rotational analysis of the singlet system B of zirconium oxide. The «lambda» 8192 band-system, Ark. Fys., 1956, 11, 395. [all data]

Meggers and Kiess, 1932
Meggers, W.F.; Kiess, C.C., Infra-red arc spectra photographed with xenocyanine, J. Res. Nat. Bur. Stand. US, 1932, 9, 309. [all data]

Weltner and McLeod, 1965
Weltner, W., Jr.; McLeod, D., Jr., Ground state of zirconium monoxide from neon matrix investigations at 4° K, Nature (London), 1965, 206, 87. [all data]

Afaf, 1949
Afaf, M., Band systems of zirconium oxide (ZrO) in the ultra-violet, Nature (London), 1949, 164, 752. [all data]

Nicholls and Tyte, 1967
Nicholls, R.W.; Tyte, D.C., Franck-Condon factors and r centroids for band systems of ZrO, Proc. Phys. Soc. London, 1967, 91, 489. [all data]

Liszt and Smith, 1971
Liszt, H.S.; Smith, Wm.H., RKR Franck-Condon factors for blue and ultraviolet transitions of some metal oxides, J. Quant. Spectrosc. Radiat. Transfer, 1971, 11, 1043. [all data]

Afaf, 1950, 2
Afaf, M., Singlet system B of ZrO, Proc. Phys. Soc. London Sect. A, 1950, 63, 674. [all data]

Ortenberg, 1962
Ortenberg, F.S., Relative intensity of the «alpha»- and «gamma»-systems of the ZrO bands, Sov. Astron. Engl. Transl., 1962, 5, 588. [all data]

Ortenberg and Glasko, 1963
Ortenberg, F.S.; Glasko, V.B., Vibrational transition probabilities for band systems of some diatomic oxides, Sov. Astron. Engl. Transl., 1963, 6, 714, In original 601. [all data]

Singh and Pathak, 1967
Singh, P.D.; Pathak, A.N., Franck-Condon factors and r centroids for the C --> X band system of ZrO, Proc. Phys. Soc. London, 1967, 90, 543. [all data]

Schoonveld and Sundaram, 1974
Schoonveld, L.; Sundaram, S., Electronic transitions of the ZrO molecule: triplet systems, Astrophys. J., 1974, 192, 207. [all data]

Lindgren, 1973
Lindgren, B., Determination of the triplet splitting in the ZrO molecule, J. Mol. Spectrosc., 1973, 48, 322. [all data]

Tanaka and Horie, 1941
Tanaka, T.; Horie, T., Rotational analysis of «gamma» system of ZrO bands, Proc. Phys. Math. Soc. Jpn., 1941, 23, 464. [all data]

Singh and Pathak, 1967, 2
Singh, P.D.; Pathak, A.N., Vibrational transition probabilities and r centroids of the A --> X band system of ZrO, Proc. Phys. Soc. London, 1967, 91, 497. [all data]

Tatum and Balfour, 1973
Tatum, J.B.; Balfour, W.J., The rotational analysis of the gamma system (A3«PHI» - X'3«DELTA») of the spectrum of zirconium oxide, J. Mol. Spectrosc., 1973, 48, 292. [all data]

Gatterer, Junkes, et al., 1957
Gatterer, A.; Junkes, J.; Salpeter, E.W., Molecular spectra of metallic oxides, Specola Vaticana, Citta del Vaticano, 1957, 0. [all data]

Balfour and Tatum, 1973
Balfour, W.J.; Tatum, J.B., The rotational analysis of the 1«PI»-X1«SIGMA»+ system at 649.5 nanometers of zirconium oxide, J. Mol. Spectrosc., 1973, 48, 313. [all data]

Davis, 1947
Davis, D.N., The spectrum of «beta» pegasi, Astrophys. J., 1947, 106, 28. [all data]

Herbig, 1949
Herbig, G.H., Identification of a molecular band at «lambda»3682 in the spectra of late-type stars, Astrophys. J., 1949, 109, 109. [all data]

Davis and Keenan, 1969
Davis, D.N.; Keenan, P.C., Is there NbO in S-type stars?, Publ. Astron. Soc. Pac., 1969, 81, 230. [all data]

Chupka, Berkowitz, et al., 1957
Chupka, W.A.; Berkowitz, J.; Inghram, M.G., Thermodynamics of the Zr-ZrO, system: the dissociation energies of ZrO and ZrO2, J. Chem. Phys., 1957, 26, 1207. [all data]

Brewer and Rosenblatt, 1969
Brewer, L.; Rosenblatt, G.M., Dissociation energies and free energy functions of gaseous monoxides, Adv. High Temp. Chem., 1969, 2, 1. [all data]

Ackermann and Rauh, 1974
Ackermann, R.J.; Rauh, E.G., Thermodynamic properties of ZrO (g) and HfO (g); a critical examination of isomolecular oxygen-exchange reactions, J. Chem. Phys., 1974, 60, 2266. [all data]

Murad and Hildenbrand, 1975
Murad, E.; Hildenbrand, D.L., Thermochemical properties of gaseous ZrO and ZrO2, J. Chem. Phys., 1975, 63, 1133. [all data]

Rauh and Ackermann, 1974
Rauh, E.G.; Ackermann, R.J., First ionization potentials of some refractory oxide vapors, J. Chem. Phys., 1974, 60, 1396. [all data]

Veits, Gurvich, et al., 1974
Veits, I.V.; Gurvich, L.V.; Kobylyanskii, A.I.; Smirnov, A.D.; Suslov, A.A., Determination of the relative position of noncombining electronic states of diatomic molecules. Ground electronic state of ZrO, J. Quant. Spectrosc. Radiat. Transfer, 1974, 14, 221. [all data]


Notes

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