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Article Dans Une Revue Molecular Physics Année : 2009

Alternation of the spin-orbit coupling in the 2 ground state of HCnS (n=1-12) radicals

Résumé

First-order calculations of spin-orbit constants, dipole moments and carbon-sulphur distances have been performed for HCnS (n = 1-12) radicals in the 2 electronic ground state. It is found that these molecular properties alternate with even or odd numbers of carbon atoms in the chains and the spin-orbit constant ASO is around -300 cm-1 for n even and about +120 cm-1 for n odd throughout the series. This agrees with the experimentally determined value of about -270 cm-1 for HC2S, but the theoretically predicted ASO values are much larger than the values given for HC3S and HC4S from a fit of their millimeter-wave spectra. Values that were too low were also assumed in the analysis of the rotational spectra of n = 4-8.
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hal-00712847 , version 1 (28-06-2012)

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Alexander Mitrushchenkov, Roberto Linguerri, P. Rosmus, J. P. Maier. Alternation of the spin-orbit coupling in the 2 ground state of HCnS (n=1-12) radicals. Molecular Physics, 2009, 107 (15), pp.1549-1553. ⟨10.1080/00268970902973842⟩. ⟨hal-00712847⟩
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