Theoretical investigation of molecular properties of the first excited state of the thiophenoxyl radical

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Abstract

Accurate ab initio study of the lowest excited state (A 2B 2) of the thiophenoxyl radical is presented. The calculated equilibrium geometries, excitation energies, and harmonic vibrational frequencies show that the A 2B2 ←-X 2B1 excitation in C6H5S has different characteristics than the analogous transition in the phenoxyl radical. Vertical excitation energies for other low-lying (<4.5 eV) excited states of the thiophenoxyl radical are also presented and compared with available experimental data.

Original languageEnglish
Pages (from-to)11998-12006
Number of pages9
JournalJournal of Physical Chemistry A
Volume112
Issue number47
DOIs
StatePublished - 27 Nov 2008

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