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Progress in Chemistry 2012, Vol. 24 Issue (06): 928-949 Previous Articles   Next Articles

• Special Issue of Quantum Chemistry •

Recent Developments in Radiationless Transitions

Niu Yingli1, Lin Chinkai2, Yang Ling3, Yu Jianguo4, He Rongxing5, Pang Ran6, Zhu Chaoyuan2, Hayashi Michitoshi7, Lin Sheng Hsien2   

  1. 1. Key Laboratory of Organic Solids, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China;
    2. Institute of Modern Physics, Northwest University, Xian 710069, China;
    3. Institute of Theoretical and Simulation Chemistry, Academy of Fundamental and Interdisciplinary Science, Harbin Institute of Technology, Harbin 150080 China;
    4. Department of Chemistry, Beijing Normal University, Beijing 10087;
    5. College of Chemistry and Chemical Engineering, Southwest University, Chongqing 400715, China;
    6. State Key Laboratory of Physical Chemistry of Solid Surfaces, and College of Chemistry and Chemical Engineering and Xiamen University, Xiamen, 361005, Fujian, China;
    7. Department of Chemistry, Faculty of Science, Tohoku University, Sendai 980, Japan
  • Received: Revised: Online: Published:
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In this paper, we will 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 will be 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 in this paper. The vibrational relaxation rates in water dimer and aniline are chosen to demonstrate the calculation.
Key words: radiationless transition, internal conversion, vibrational relaxation, double well potential, anharmonic effect

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