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| Title
| - 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 2B2) 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.
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| Alternative Title
| - Molecular Properties of the Thiophenoxyl Radical
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