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HBa


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 February, 1976

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 (138)Ba1H
StateTeomegaeomegaexeomegaeyeBealphaegammaeDebetaereTrans.nu00
G 2Sigma 1     [3.65]     [2.15] G larrow X V 31645
Khan, 1968
F 2Sigma+     [3.626] 2   [114E-6]  [2.156] F larrow X V 30747.91 Z
missing citation; Khan, 1968
C 2Sigma+ 23675 1282 Z 15  3.59 3 4 5 0.064  (100E-6)  2.17 C lrarrow X V (23732) 4 (Z)
Grundstrom, 1936; Funke and Grundstrom, 1936; missing citation
D 2Sigma+ 21885 6 428 6 4.5  1.62 6 7 8 0.017  (100E-6)  3.22 D lrarrow X R 21517 6
Kopp, Aslund, et al., 1965
StateTeomegaeomegaexeomegaeyeBealphaegammaeDebetaereTrans.nu00
E 2Pi3/2 15055.4 1228.6 Z 16.9  3.560 9 0.075  [122E-6] 10  2.187 E rarrow X V 15084.9 11 Z
missing citation; Funke, 1933
E 2Pi1/2 14605 [1186.7] Z   3.486 9 0.072  [110E-6] 12  2.187 E rarrow X V 14630.1 11 Z
missing citation; Funke, 1933
B 2Sigma+ 11092.44 1088.9 Z 15.4  3.266 13 0.070  111E-6  2.308 14 B rarrow X R 11052.51 Z
Watson, 1933; Koontz and Watson, 1935
A 2Pi3/2 9939.82 1109.98 Z 13.59  3.322 15 16 0.082  [132.2E-6] 17  2.249 14 A lrarrow X R 991O.88 11 Z
Watson, 1935; Koontz and Watson, 1935; Kopp, Kronekvist, et al., 1966
StateTeomegaeomegaexeomegaeyeBealphaegammaeDebetaereTrans.nu00
A 2Pi1/2 9457.45 1110.55 Z 15.29  3.27887 15 0.07283  [121E-6] 18   AX lrarrow R 9428.37 11 Z
Watson, 1935; Koontz and Watson, 1935; Kopp, Kronekvist, et al., 1966
H (2Delta3/2) [10609] 19 [1023] 19   [2.97] 19       
Kopp, Kronekvist, et al., 1966; Veseth, 1971
0 1168.31 Z 14.50  3.38285 20 0.06599 0.1927 [112.67] 21  2.23175 22  
Knight and Weltner, 1971

Notes

1single band.
2Diffuse lines.
3Spin-splitting constant gamma = +0.14.
4v=0 interacts strongly with successive vibrational levels of D 2Sigma+. A third (unidentified) state affects the low J levels in v=0; see Kopp, Aslund, et al., 1965.
5Emission from v=l breaks off above N=8; in absorption, the lines become broad for N'geq 10. Similar predissociation effects in absorption to v'=2 and v'=3; see Kopp, Aslund, et al., 1965.
6Vibrational numbering uncertain.
7Spin-splitting constant gamma = +0.12.
8Strong interactions with C 2Sigma+ (v=0). Weaker perturbations may be caused by a 4Sigma state; for details see Figs. 6 and 10 of Kopp, Aslund, et al., 1965.
9Smal1 perturbations. Large Lambda-type doubling in 2Pi1/2. For a refined treatment of the rotational structure see Veseth, 1971, 2.
10H0 = +3.1E-9.
11{J'=0} relative to N"=0.
12H0 = +2.0E-9.
13Effective constants. Very large spin doubling (gamma0 ~ -4.9) due to interaction with A 2Pi. "True" constants (Be =3.164 Veseth, 1971, alphaeC =0.061 Veseth, 1971) have been determined by Veseth, 1971 whose revised spin splitting parameters are in good agreement with "pure precession" values for l=2.
14From the "true" rotational constants; see 13 and 15.
15Effective constants. Large Lambda-type doubling due to interaction with B 2Sigma+: 2Pi3/2,Deltavfe(v=0) = -3.38E-4(J-1/2)(J+1/2)(J+3/2) + ...; 2Pi1/2,Deltavfe(v=0) = -5.307(J+1/2) + ... Veseth, 1971 has evaluated "true" constants (A0 = +438.1; v=0,1,2 Veseth, 1971, B0 = 3.306,...; v=0,1,2 Veseth, 1971) and has shown that the Lambda-type doubling agrees with "pure precession" values for l=2.
16Perturbations by H 2Delta3/2 (vgeq2) Kopp, Kronekvist, et al., 1966, Veseth, 1971.
17H0 = +6.6E-9.
18H0 = +4E-9.
19Constants Kopp, Kronekvist, et al., 1966 for the lowest observed level, probably v=2 Veseth, 1971. From perturbations in A 2Pi3/2.
20Spin splitting constant gamma0 = +0.1927; also higher order terms Kopp, Kronekvist, et al., 1966, Veseth, 1970.
21H0= +2.89E-9.
22ESR sp. 25
23From the predissociation in C 2Sigma+(v=1), assuming dissociation into 3D3 + 2S; see Kopp, Aslund, et al., 1965.
24The P2 and R1 branches are about twice as strong as the P1 and R2 branches Kopp, Aslund, et al., 1965, Kopp and Hougen, 1967.
25In Ar matrix at 4 K Knight and Weltner, 1971.

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.

Khan, 1968
Khan, M.A., Extension of the F2«SIGMA» --> X2«SIGMA» system of BaH and BaD, J. Phys. B:, 1968, 1, 985. [all data]

Grundstrom, 1936
Grundstrom, B., Uber die bandenspektren der erdalkalihydride, Z. Phys., 1936, 99, 595. [all data]

Funke and Grundstrom, 1936
Funke, G.W.; Grundstrom, B., Das C-system des bariumhydrids, Z. Phys., 1936, 100, 293. [all data]

Kopp, Aslund, et al., 1965
Kopp, I.; Aslund, N.; Edvinsson, G.; Lindgren, B., Rotational analysis of the perturbed C and D states of BaH and BaD, Ark. Fys., 1965, 30, 321. [all data]

Funke, 1933
Funke, G., Uber ein bandenspektrum des bariumhydrids, Z. Phys., 1933, 84, 610. [all data]

Watson, 1933
Watson, W.W., Barium hydride band spectra in the near infrared, Phys. Rev., 1933, 43, 9. [all data]

Koontz and Watson, 1935
Koontz, P.G.; Watson, W.W., Barium hydride spectra in the infrared, Phys. Rev., 1935, 48, 937. [all data]

Watson, 1935
Watson, W.W., Band spectrum of barium hydride at 10,000A, Phys. Rev., 1935, 47, 213. [all data]

Kopp, Kronekvist, et al., 1966
Kopp, I.; Kronekvist, M.; Guntsch, A., Rotational analysis of the A-X band system of BaH and BaD, Ark. Fys., 1966, 32, 371. [all data]

Veseth, 1971
Veseth, L., An investigation of the interaction between close-lying 2«SIGMA» and 2«PI» states of diatomic molecules. II. «LAMBDA»-doubling of the 2«PI» levels, Mol. Phys., 1971, 21, 287. [all data]

Knight and Weltner, 1971
Knight, L.B., Jr.; Weltner, W., Jr., Hyperfine interaction and chemical bonding in MgH, CaH, SrH, and BaH molecules, J. Chem. Phys., 1971, 54, 3875. [all data]

Veseth, 1971, 2
Veseth, L., Corrections to the spin-orbit splitting in 2«PI» states of diatomic molecules, J. Mol. Spectrosc., 1971, 38, 228. [all data]

Veseth, 1970
Veseth, L., Modifications of the doublet energy formulae of a diatomic molecule necessitated by the rotational stretching, J. Phys. B:, 1970, 3, 1677. [all data]

Kopp and Hougen, 1967
Kopp, I.; Hougen, J.T., Rotational energy levels of 1/2 states and intensities in 1/2-1/2 transitions: applications to some heavier hydrides, Can. J. Phys., 1967, 45, 2581. [all data]


Notes

Go To: Top, Constants of diatomic molecules, References