標題: Theoretical Investigation of Molecular Properties of the First Excited State of the Thiophenoxyl Radical
作者: Cheng, Chi-Wen
Lee, Yuan-Pern
Witek, Henryk A.
應用化學系
應用化學系分子科學碩博班
Department of Applied Chemistry
Institute of Molecular science
公開日期: 27-Nov-2008
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.
URI: http://dx.doi.org/10.1021/jp805045s
http://hdl.handle.net/11536/8130
ISSN: 1089-5639
DOI: 10.1021/jp805045s
期刊: JOURNAL OF PHYSICAL CHEMISTRY A
Volume: 112
Issue: 47
起始頁: 11998
結束頁: 12006
Appears in Collections:Articles


Files in This Item:

  1. 000261056300006.pdf