Recent developments in radiationless transitions

Yingli Niu*, Chinkai Lin, Ling Yang, Jianguo Yu, Rongxing He, Ran Pang, Chao Yuan Zhu, Hayashi Michitoshi, Sheng Hsien Lin

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

1 Scopus citations

Abstract

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.

Original languageEnglish
Pages (from-to)928-949
Number of pages22
JournalProgress in Chemistry
Volume24
Issue number6
StatePublished - 11 May 2012

Keywords

  • Anharmonic effect
  • Double well potential
  • Internal conversion
  • Radiationless transition
  • Vibrational relaxation

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