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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: Klaus P. Huber and Gerhard H. Herzberg

Data collected through November, 1974

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 (114)CdH
StateTeomegaeomegaexeomegaeyeBealphaegammaeDebetaereTrans.nu00
D           D larrow X V 44136 H
Breckenridge and Callear, 1971
C 2Sigma+ (40202) [1567] H (50)  [6.00] 1     [1.68] C larrow X V 40314.9 Z
missing citation; missing citation
B 2Sigma+ (24961) (1000) 2 (17)  [2.95] 2     [2.39] B rarrow X R 24749.0 Z
Svensson, 1935
A 2Pi3/2 23116 3 1757.8 Z 38.6  6.143 0.205  0.00029  1.6574 A rarrow X V 23277.2 Z
missing citation; Watson, 1930; Svensson, 1935; Deile, 1937; Stenvinkel, Svensson, et al., 1939
StateTeomegaeomegaexeomegaeyeBealphaegammaeDebetaereTrans.nu00
A 2Pi1/2 (22117) [1676.9] Z   6.061 4 0.193  0.00027  1.6686 A rarrow X V 22276.5 Z 5
missing citation; Watson, 1930; Svensson, 1935; Deile, 1937; Stenvinkel, Svensson, et al., 1939
X 2Sigma+ 0 [1337.14] Z 6  [5.323] 7 8  [0.000314] 9  [1.7805] 10  

Notes

1All observed levels diffuse due to predissociation.
2Observed up to v=13. More accurate constants will depend on the analysis of numerous perturbations by A 2Pi.
3A0= +1012.8, A1= +1016.2.
4Lambda-type doubling; Deltanufe(v=0) = +0.62(J+1/2) - ... Mulliken and Christy, 1931.
5J'=1/2 above N"=0. Svensson Svensson, 1935 uses a different definition.
6DeltaG (3/2,...,9/2) = 1213.10, 1065.84, 881.10, 635.2. Estimated zero point energy ~708.
7Spin doubling Deltanu12(v=0) = +0.60(N+1/2) - ... Mulliken and Christy, 1931, Svensson, 1935, Veseth, 1970. gamma decreases rapidly with increasing v.
8 B1= 5.065, B2= 4.758, B3= 4.388, B4= 3.893, B5= 3.114.
9 D1(E-4 cm-1)= 3.38, D2(E-4 cm-1)= 3.63, D3(E-4 cm-1)= 5.00, D4(E-4 cm-1)= 7.00, D5(E-4 cm-1)= 16.00.
10ESR sp. 12
11Short extrapolation of the ground state.
12In Ar matrix at 4 K Knight and Weltner, 1971.
13A0= +1012.4.
14B1= 2.536, D1= 1.78E-4. Spin doubling Deltanu12(v=0)~ +0.31(N+1/2) - ... Svensson, 1935, Veseth, 1970.

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.

Breckenridge and Callear, 1971
Breckenridge, W.H.; Callear, A.B., Flash spectroscopy with 2288 Å and 3261 Å cadmium resonance radiation. Part 1. An experimental technique with a multi-electrode flash-lamp and some preliminary results, Trans. Faraday Soc., 1971, 67, 2009. [all data]

Svensson, 1935
Svensson, Disseration, Stockholm, 1935, 0. [all data]

Watson, 1930
Watson, W.W., The Zeeman effect in the ZnH and CdH bands, Phys. Rev., 1930, 36, 1134. [all data]

Deile, 1937
Deile, O., Uber den rotationsisotopieeffekt im bandenspektrum cadmiumhydrid-deuterid, Z. Phys., 1937, 106, 405. [all data]

Stenvinkel, Svensson, et al., 1939
Stenvinkel, G.; Svensson, E.; Olsson, E., Precision wave-lengths for some metal hydride bands and the evidence of their existence in the solar spectrum, Ark. Mat. Astron. Fys., 1939, 26, 1. [all data]

Mulliken and Christy, 1931
Mulliken, R.S.; Christy, A., «LAMBDA»-type doubling and electron configurations in diatomic molecules, Phys. Rev., 1931, 38, 87. [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]

Knight and Weltner, 1971
Knight, L.B., Jr.; Weltner, W., Jr., Hyperfine interaction, chemical bonding, and isotope effect in ZnH, CdH, and HgH molecules, J. Chem. Phys., 1971, 55, 2061. [all data]


Notes

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