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Chin. Phys. B, 2008, Vol. 17(4): 1501-1505    DOI: 10.1088/1674-1056/17/4/058

Multi-reference calculations of the photodissociation of HSCH3 molecule

Yan Bing(闫冰) and Pan Shou-Fu(潘守甫)
Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China
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.
Keywords:  photodissociation      potential-energy curve      HSCH$_{3}$ molecule  
Received:  10 June 2007      Revised:  22 August 2007      Accepted manuscript online: 
PACS:  31.15.xp (Perturbation theory)  
  31.15.xr (Self-consistent-field methods)  
  31.50.Df (Potential energy surfaces for excited electronic states)  
  33.80.Gj (Diffuse spectra; predissociation, photodissociation)  
Fund: Project supported by the National Natural Science Foundation of China (Grant Nos 10604022 and 60278009).

Cite this article: 

Yan Bing(闫冰) and Pan Shou-Fu(潘守甫) Multi-reference calculations of the photodissociation of HSCH3 molecule 2008 Chin. Phys. B 17 1501

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