Theoretical Investigation of Molecular Properties of the First Excited State of the Phenoxyl Radical
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- 作者：Chi-Wen Cheng ; Yuan-Pern Lee ; Henryk A. Witek
- 刊名：Journal of Physical Chemistry A
- 出版年：2008
- 出版时间：March 27, 2008
- 年：2008
- 卷：112
- 期：12
- 页码：2648 - 2657
- 全文大小：315K
- 年卷期：v.112,no.12(March 27, 2008)
- ISSN：1520-5215
文摘
A theoretical study of molecular, electronic, and vibrational properties of the first excited state of the phenoxylradical, A 2B2, 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. Thecalculated excitation energies correspond well to experimental data. The harmonic vibrational frequencies ofthe A 2B2 and the ground state are similar except for modes involving the vibrations of the CO bond.