https://scholars.lib.ntu.edu.tw/handle/123456789/623489
標題: | Recent developments in radiationless transitions | 作者: | Niu Y. CHIH-KAI LIN Yang L. Yu J. He R. Pang R. Zhu C. Michitoshi H. Lin S.H. |
關鍵字: | Anharmonic effect; Double well potential; Internal conversion; Radiationless transition; Vibrational relaxation | 公開日期: | 2012 | 卷: | 24 | 期: | 6 | 起(迄)頁: | 928-949 | 來源出版物: | Progress in Chemistry | 摘要: | In this paper, we introduce recent works on the mathematical treatments and the first-principle calculations concerning the internal conversion rates for the cases with anharmonic potentials, and conical intersecting potentials. The simulations of absorption and emission spectra with anharmonic effects are also presented to check the validity of the potential energy surfaces obtained from the quantum chemical calculations. The effect of conical intersection on internal conversion has attracted considerable attention. In this paper a different approach is proposed and applied to pyrazine. Another important non-radiative process, molecular vibrational relaxation, is also treated by applying the adiabatic approximation to the ab initio anharmonic potential energy surfaces. The vibrational relaxation rates in water dimer and aniline are chosen to demonstrate the calculation. |
URI: | https://www.scopus.com/inward/record.uri?eid=2-s2.0-84866172216&partnerID=40&md5=bfb630d0549b254d1beebbec9ce4974e https://scholars.lib.ntu.edu.tw/handle/123456789/623489 |
顯示於: | 化學系 |
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