Theoretical studies of the excited doublet states of SF and SCl and singlet states of SF 2, SFCl, and SCl 2

Jeff Leiding, David E. Woon, Thom H. Dunning

Research output: Contribution to journalArticle


In previous work, we reported that the lowest-lying excited states of SF, SCl, SF 2, SFCl, and SCl 2 have recoupled pair bonds. In this study, we examine the analogous low-spin states-the 2Σ - and 2Δ states of SF and SCl and the excited singlet states of SF 2, SCl 2, and SFCl-which also possess recoupled pair bonds. In contrast to the excited states treated previously, the states studied in the present work have the same spin multiplicities as their respective ground states and are thus potentially observable via electronic excitation. Of particular interest are the minima on the 1A potential energy surface of SFCl corresponding to bond-stretch isomers analogous to those found on the 3A surface. In addition, we discovered that the first two excited states ( 1A) accessible via vertical excitations from the ground state of SFCl have the electronic structure of the bond-stretch isomers. Thus, electronic excitation spectroscopic studies of SFCl could reveal a signature of the bond-stretch isomers. We will also present limited data on the lowest singlet Rydberg states of the triatomic species. Calculations were performed at the MRCI+Q/aug-cc-pV(Q+d,5+d)Z levels of theory.

Original languageEnglish (US)
Pages (from-to)1655-1662
Number of pages8
JournalJournal of Physical Chemistry A
Issue number6
StatePublished - Feb 16 2012

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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