|標題:||Theoretical Investigation of Molecular Properties of the First Excited State of the Thiophenoxyl Radical|
Witek, Henryk A.
Department of Applied Chemistry
Institute of Molecular science
|摘要:||Accurate ab initio study of the lowest excited state (A (2)B(2)) of the thiophenoxyl radical is presented. The calculated equilibrium geometries, excitation energies, and harmonic vibrational frequencies show that the A (2)B(2) <- X (2)B(1) excitation in C(6)H(5)S 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.|
|期刊:||JOURNAL OF PHYSICAL CHEMISTRY A|
|Appears in Collections:||Articles|
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