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Scandium monofluoride


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 May, 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 45Sc19F
StateTeomegaeomegaexeomegaeyeBealphaegammaeDebetaereTrans.nu00
H 1Pi     [0.3671] 1     [1.8543] H lrarrow X R 38806.1 Z
Barrow, Bastin, et al., 1967; Barrow, 1979
H 1Pi 2           V 35942.0 HQ
Barrow, Bastin, et al., 1967; Barrow, 1979
G 1Pi 35009 [570] H   [0.378] 1 3     [1.827] G lrarrow X R 34926.7 4 Z
Gurvich and Shenyavskaya, 1963; Barrow, Gissane, et al., 1964; Barrow, Bastin, et al., 1967
g 3Phi4     [0.3463]     [1.9092] g larrow a 27202.2 Z
Barrow, Bastin, et al., 1967
StateTeomegaeomegaexeomegaeyeBealphaegammaeDebetaereTrans.nu00
g 3Phi3     [0.3441]     [1.9153] g larrow a R 27171.1 Z
Barrow, Bastin, et al., 1967
g 3Phi2     [0.3413]     [1.9231] g larrow a 27138.2 Z
Barrow, Bastin, et al., 1967
F 1Pi 26891.5 [565.3] Z (3.1)  0.3461 5 0.0025    1.9098 F larrow X R 26809.6 Z
Barrow, Gissane, et al., 1964; Barrow, Bastin, et al., 1967
F 1Pi 6           F larrow X R 26300
Barrow, Bastin, et al., 1967
StateTeomegaeomegaexeomegaeyeBealphaegammaeDebetaereTrans.nu00
F 1Pi 7           F larrow X V 21927 H
Barrow, Bastin, et al., 1967; Shenyavskaya, Mal'tsev, et al., 1967; Barrow, 1979
E 1Pi 20383.5 622.1 Z 3.7  0.3630 1 3 0.00296    1.8648 E lrarrow X R 20326.8 Z
Barrow, Gissane, et al., 1964; McLeod and Weltner, 1966; Barrow, Bastin, et al., 1967; Shenyavskaya, Mal'tsev, et al., 1967
(3Pi2)     [0.3677] 1     [1.8528] d larrow a 18361.4 Z
d (3Pi1)           d larrow a R 18336.0
Barrow, Bastin, et al., 1967
StateTeomegaeomegaexeomegaeyeBealphaegammaeDebetaereTrans.nu00
C 1Sigma+ 16164.7 589.6 Z 2.64  0.3473 0.0024    1.9065 C lrarrow X R 16092.0 Z
Barrow, Gissane, et al., 1964; McLeod and Weltner, 1966; Barrow, Bastin, et al., 1967
c 3Phi4 a3 + 15356.9 8    0.3545 0.00310    1.8870 c lrarrow a 15317.6 Z
Barrow and Gissane, 1964; Barrow, Bastin, et al., 1967; Shenyavskaya, Mal'tsev, et al., 1967
c 3Phi3 a2 + 15316.8 8 570.4 Z 2.96  [0.3511]     [1.8961] c lrarrow a R 15277.5 Z
Barrow and Gissane, 1964; Barrow, Bastin, et al., 1967; Shenyavskaya, Mal'tsev, et al., 1967
c 3Phi2 a1 + 15273.6 8    [0.3490]     [1.9018] c lrarrow a 15234.4 Z
Barrow and Gissane, 1964; Barrow, Bastin, et al., 1967; Shenyavskaya, Mal'tsev, et al., 1967
StateTeomegaeomegaexeomegaeyeBealphaegammaeDebetaereTrans.nu00
B 1Pi 10735.49 586.25 Z 2.015 -0.0633 0.34310 9 0.00262 3.25E-5   1.9181 B lrarrow X R 10661.25 Z
McLeod and Weltner, 1966; Barrow, Bastin, et al., 1967; Barrow and Pedersen, 1971
a 3Delta3 a3 649.11 Z   0.3706 0.00258    1.8456  
a 3Delta2 8 a2 10 648.98 Z 3.03  0.3665 0.00254    1.8559  
a 3Delta1 a1 648.91 Z   0.3623 0.00250    1.8666  
X 1Sigma+ 0 11 735.6 Z 3.8  0.3950 0.00266    1.7877  

Notes

1Perturbations.
20-0 sequence of V shaded absorption bands. Complex structure.
3B values are for the f levels.
4From Barrow, Gissane, et al., 1964; 34920.7 in Barrow, Bastin, et al., 1967 appears to be a misprint.
5Lambda-type doubling Delta vfe = +0.0021J(J+1).
6Complex group of R shaded absorption bands.
7Strong 0-0 sequence of V shaded bands. 13
8For a reassignment of molecular orbital configurations see Scott and Richards, 1974.
9Lambda-type doubling Delta vfe(v=0) = +1.115E-3J(J+1) - ...; Delta vfe(v=1) = 0.714E-3J(J+1) - ...; Delta vfe(v=2) = 0.452E-3J(J+1) - ...; Delta vfe(v=3) = 0.315E-3J(J+1) - ...
10Theoretical calculations by Carlson and Moser, 1967 put the a 3Delta state at 461 cm-1 and the corresponding 1Delta state at 2612 cm-1 above X 1Sigma+.
11That X 1Sigma+ is the ground state is strongly suggested by the fact that only B larrow X, C larrow X, and E larrow X, but none of the triplet systems, were observed in matrix absorption at 4K McLeod and Weltner, 1966.
12Thermochemical value (mass-spectrometry) Zmbov and Margrave, 1967.
13The authors of Barrow, Bastin, et al., 1967 assume the bands to arise from a transition 3Delta larrow a 3Delta with nearly equal coupling constants in both states. The upper state, then, has omegae = 724.7 Barrow, Bastin, et al., 1967, omegaexe = 3.64 Barrow, Bastin, et al., 1967. The system was also observed in emission by Shenyavskaya, Mal'tsev, et al., 1967 who interpreted it as 3Pi rarrow 3Sigma with omegae' = 591.0 Shenyavskaya, Mal'tsev, et al., 1967, omegae'xe' = 2.73 Shenyavskaya, Mal'tsev, et al., 1967, omegae" = 514.1 Shenyavskaya, Mal'tsev, et al., 1967, omegae"xe" = 1.98. Neither Barrow, Bastin, et al., 1967 nor Shenyavskaya, Mal'tsev, et al., 1967 give enough details.

References

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

Barrow, Bastin, et al., 1967
Barrow, R.F.; Bastin, M.W.; Moore, D.L.G.; Pott, C.J., Electronic states of gaseous fluorides of scandium, yttrium and lanthanum, Nature (London), 1967, 215, 1072. [all data]

Barrow, 1979
Barrow, In Rosen, 1970 cited in Huber and Herzberg, 1979, 1979, 579. [all data]

Gurvich and Shenyavskaya, 1963
Gurvich, L.V.; Shenyavskaya, E.A., The electronic spectrum of scandium monofluoride, Opt. Spectrosc. Engl. Transl., 1963, 14, 161, In original 307. [all data]

Barrow, Gissane, et al., 1964
Barrow, R.F.; Gissane, W.J.M.; Le Bargy, R.C.; Rose, G.V.M.; Ross, P.A., Rotational analysis of some singlet transitions in the spectrum of gaseous scandium monofluoride, Proc. Phys. Soc. London, 1964, 83, 889. [all data]

Shenyavskaya, Mal'tsev, et al., 1967
Shenyavskaya, E.A.; Mal'tsev, A.A.; Gurvich, L.V., The electronic-vibrational-rotational spectrum of the ScCl molecule and some additional data on the molecular constants of ScF, YF, and LaF, Moscow Univ. Chem. Bull. Engl. Transl., 1967, 22, 66, In original 104. [all data]

McLeod and Weltner, 1966
McLeod, D., Jr.; Weltner, W., Jr., Spectroscopy and Franck-Condon factors of scandium fluoride in neon matrices at 4°K, J. Phys. Chem., 1966, 70, 3293. [all data]

Barrow and Gissane, 1964
Barrow, R.F.; Gissane, W.J.M., The ground states of scandium and yttrium monofluorides, Proc. Phys. Soc. London, 1964, 84, 615. [all data]

Barrow and Pedersen, 1971
Barrow, R.F.; Pedersen, L., Rotational analysis of the system B1«PI»-1«SIGMA»+ of gaseous ScF, J. Phys. B:, 1971, 4, 11. [all data]

Scott and Richards, 1974
Scott, P.R.; Richards, W.G., A reassignment of melecular orbital configurations of the electronic states of ScF, Chem. Phys. Lett., 1974, 28, 101. [all data]

Carlson and Moser, 1967
Carlson, K.D.; Moser, C., Electronic structure and ground state of scandium monofluoride, J. Chem. Phys., 1967, 46, 35. [all data]

Zmbov and Margrave, 1967
Zmbov, K.F.; Margrave, J.L., Mass spectrometry at high temperatures. XVIII.The stabilities of the mono- and difluorides of scandium and yttrium, J. Chem. Phys., 1967, 47, 3122. [all data]

Rosen, 1970
Rosen, B., International tables of selected constants. 17. Spectroscopic data relative to diatomic molecules, Pub. Pergamon Press, Oxford, 1970, 0. [all data]

Huber and Herzberg, 1979
Huber, K.P.; Herzberg, G., Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules, Van Nostrand Reinhold Company, New York, 1979, 716. [all data]


Notes

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