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

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

JournalArticle (Originalarbeit in einer wissenschaftlichen Zeitschrift)

ID	89286
Author(s)	Maier, J. P.
Author(s) at UniBasel	Maier, John Paul
Year	2009
Title	Alternation of the spin-orbit coupling in the 2Π ground state of HCnS (n = 1-12) radicals
Journal	Molecular physics
Volume	107, H. 15
Number	15
Pages / Article-Number	1549-1553
Keywords	spin-orbit coupling, HCnS radicals
Abstract	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.
Publisher	Taylor & Francis
ISSN/ISBN	0026-8976
edoc-URL	http://edoc.unibas.ch/dok/A5251464
Full Text on edoc	No
Digital Object Identifier DOI	10.1080/00268970902973842
ISI-Number	WOS:000267972100006
Document type (ISI)	Article

26/04/2024

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