Home Symbol which looks like a small house Up Solid circle with an upward pointer in it

DBa


Constants of diatomic molecules

Go To: Top, References, Notes

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)BaD
StateTeomegaeomegaexeomegaeyeBealphaegammaeDebetaereTrans.nu00
F 2Sigma+ (30708) [860.6] Z   [1.8376] 1 2  [0.0000292]  [2.1497] F larrow X V 30725.25 Z
Edvinsson, Kopp, et al., 1963; Khan, 1968; Kopp and Wirhed, 1968
C 2Sigma+ 23675 910 7.6  1.80 3 0.02    2.17 C larrow X V 23715
missing citation; Kopp and Wirhed, 1968
D 2Sigma+ 21884 4 304 4 (2.3)  0.827 4 5 (0.0082)    3.20 D larrow X R 21622 4
Kopp, Aslund, et al., 1965; Kopp and Wirhed, 1968
E 2Pi3/2 15059.32 872.19 Z 8.47  1.7874 6 7 0.0259  [0.0000304] 8   E larrow X V 15080.24 9 Z
missing citation
StateTeomegaeomegaexeomegaeyeBealphaegammaeDebetaereTrans.nu00
E 2Pi1/2 14604.12 867.82 Z 8.78  1.7653 6 10 0.0255  [0.0000284]  2.186 E larrow X V 14622.78 9 Z
missing citation
B 2Sigma+ 11089.62 772.99 Z 7.72  1.63551 11 0.0252  [0.0000289] 12  2.298 13 B larrow X R 11061.1 Z
missing citation; Kopp and Wirhed, 1968
A 2Pi3/2 9938.34 791.23 Z 7.80  1.65983 14 0.02710  [3.10E-05] 15   A larrow X R 9918.95 9 Z
missing citation; Kopp and Wirhed, 1968
A 2Pi1/2 9456.2 788.85 Z 7.67  1.6475 14 16 0.0259  [0.0000294]  2.259 13 A larrow X R 9435.65 9 Z
missing citation; Kopp and Wirhed, 1968
StateTeomegaeomegaexeomegaeyeBealphaegammaeDebetaereTrans.nu00
H (2Delta3/2) [9840] 17  0  [1.591] 17       
Kopp, Kronekvist, et al., 1966; Kopp and Wirhed, 1968; missing citation
X 2Sigma+ 0 829.77 Z 7.32  1.7071 18 0.02363  [0.00002877] 19  2.2304  

Notes

1Diffuse lines.
2v=1 perturbed, B1 ~ 1.855, D1 ~ 41E-6.
3Strong interactions with D 2Sigma+. Only v=l has been analyzed in detail. Lines are broad above v'=1,N'=22.
4Vibrational numbering uncertain.
5Strong interactions with C 2Sigma+. v=8....11 have been analyzed, but only v=11 has been deperturbed.
6Effective constants. For a refined treatment of the rotational structure, see Veseth, 1971.
7Lambda-type doubling, Deltavfe (v=0) = +0.060E-4(J-1/2)(J+1/2)(J+3/2) - ... .
8H0 = +4.1E-10.
9{J'=0} relative to N"=0.
10Lambda-type doubling, Deltavfe (v=0) = +0.433(J+1/2) - ... . v=0 is perturbed by B 2Sigma+(v=5).
11Effective constants. Very large spin splitting, gamma0 = -2.433. "True" constants (Be =1.608 Veseth, 1971, 2, alphae = 0.024 Veseth, 1971, 2) have been evaluated Veseth, 1971, 2; see BaH note n.
12H0 = +3.7E-10.
13From the "true" rotational constants; see 11 and 14.
14Effective constants. Large Lambda-type doubling: 2Pi3/2,Deltavfe (v=0) = -0.524E-4(J-1/2) (J+1/2) (J+3/2) +...; 2Pi1/2,Deltavfe (v=0) = -2.636(J+1/2)+... ; see also Kopp and Hougen, 1967. "True" constants (A0 =+433.6; v=0,1,2 Veseth, 1971, 2, B0 =1.652 ...;v=0,1,2 Veseth, 1971, 2) have been evaluated Veseth, 1971, 2; see BaH 15.
15H0 = +5.3E-10.
16v=0 perturbed by H 2Delta3/2(v=2).
17Single level, probably v=2 Veseth, 1971, 2, observed in a perturbation of A 2Pi1/2(v=0).
18Spin splitting constant gamma0 = +0.0972; also higher order terms Kopp and Wirhed, 1968, Veseth, 1970.
19H0=+4.0E-10.
20From the predissociation in C 2Sigma+(v=1), assuming dissociation into 3D3 + 2S; see Veseth, 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.

Edvinsson, Kopp, et al., 1963
Edvinsson, G.; Kopp, I.; Lindgren, B.; Aslund, N., Rotational analysis of an ultraviolet system of the hydrides and deuterides of Ca, Sr and Ba, Ark. Fys., 1963, 25, 95. [all data]

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]

Kopp and Wirhed, 1968
Kopp, I.; Wirhed, R., On the band spectrum of BaD, Ark. Fys., 1968, 38, 277. [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]

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

Veseth, 1971, 2
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]

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]

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]


Notes

Go To: Top, Constants of diatomic molecules, References