中国物理B ›› 2008, Vol. 17 ›› Issue (4): 1501-1505.doi: 10.1088/1674-1056/17/4/058

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Multi-reference calculations of the photodissociation of HSCH3 molecule

闫冰, 潘守甫   

  1. Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China
  • 收稿日期:2007-06-10 修回日期:2007-08-22 出版日期:2008-04-20 发布日期:2008-04-01
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant Nos 10604022 and 60278009).

Multi-reference calculations of the photodissociation of HSCH3 molecule

Yan Bing(闫冰) and Pan Shou-Fu(潘守甫)†   

  1. Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China
  • Received:2007-06-10 Revised:2007-08-22 Online:2008-04-20 Published:2008-04-01
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant Nos 10604022 and 60278009).

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摘要： This paper performs multi-reference second-order perturbation theory calculations on the ground state and a number of low-lying excited states of HSCH$_{3}$ molecule, and calculates the vertical excitation energies and low-energy potential-energy curves, based on which the photodissociation channels of HSCH$_{3}$ at 193,222,248\,nm are clarified.

关键词: photodissociation, potential-energy curve, HSCH$_{3}$ molecule

Abstract: This paper performs multi-reference second-order perturbation theory calculations on the ground state and a number of low-lying excited states of HSCH$_{3}$ molecule, and calculates the vertical excitation energies and low-energy potential-energy curves, based on which the photodissociation channels of HSCH$_{3}$ at 193,222,248 nm are clarified.

Key words: photodissociation, potential-energy curve, HSCH$_{3}$ molecule

中图分类号:  (Perturbation theory)

  • 31.15.xp
31.15.xr (Self-consistent-field methods) 31.50.Df (Potential energy surfaces for excited electronic states) 33.80.Gj (Diffuse spectra; predissociation, photodissociation)