標題: Theoretical investigation of molecular properties of the first excited state of the phenoxyl 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-Mar-2008
摘要: A theoretical study of molecular, electronic, and vibrational properties of the first excited state of the phenoxyl radical, A B-2(2), is presented. The calculated molecular geometries, vertical and adiabatic excitation energies, and harmonic vibrational frequencies are compared with analogous results obtained for the ground state. The calculated excitation energies correspond well to experimental data. The harmonic vibrational frequencies of the A B-2(2) and the ground state are similar except for modes involving the vibrations of the CO bond.
URI: http://dx.doi.org/10.1021/jp711267w
http://hdl.handle.net/11536/9555
ISSN: 1089-5639
DOI: 10.1021/jp711267w
期刊: JOURNAL OF PHYSICAL CHEMISTRY A
Volume: 112
Issue: 12
起始頁: 2648
結束頁: 2657
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