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

Mitrushchenkov, A. and Linguerri, R. and Rosmus, P. and Maier, J. P.. (2009) Alternation of the spin-orbit coupling in the 2Π ground state of HCnS (n = 1-12) radicals. Molecular physics, Vol. 107, H. 15. pp. 1549-1553.

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Official URL: http://edoc.unibas.ch/dok/A5251464

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First-order calculations of spin-orbit constants, dipole moments and carbon-sulphur distances have been performed for HCnS (n = 1-12) radicals in the 2Π 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.
Faculties and Departments:05 Faculty of Science > Departement Chemie > Former Organization Units Chemistry > Physikalische Chemie (Maier)
UniBasel Contributors:Maier, John Paul
Item Type:Article, refereed
Article Subtype:Research Article
Publisher:Taylor & Francis
Note:Publication type according to Uni Basel Research Database: Journal article
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Last Modified:22 Mar 2012 14:29
Deposited On:22 Mar 2012 14:11

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