高等学校化学学报

高等学校化学学报 ›› 2006, Vol. 27 ›› Issue (2): 303.

• 研究论文 • 上一篇    下一篇

SSCH3光解离的多参考理论计算

闫冰1, 潘守甫1, 王志刚1, 于俊华2   

  1. 1. 吉林大学原子与分子物理研究所,  长春 130012;
    2. 哈尔滨工业大学可调谐激光技术国家重点实验室,  哈尔滨 150001
  • 收稿日期:2005-02-28 出版日期:2006-02-10 发布日期:2006-02-10
  • 通讯作者: 潘守甫(1935年出生)， 男， 教授， 博士生导师， 主要从事原子与分子物理理论研究. E-mail: Pansjlu@yahoo.com.cn
  • 基金资助:

    国家自然科学基金(批准号： 60278009)资助

Multireference Theoretical Calculation of Photodissociation of SSCH3

YAN Bing1, PAN Shou-Fu1, WANG Zhi-Gang1, YU Jun-Hua2   

  1. 1. Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China;
    2. Tunable Laser Technology National Key Laboratory, Harbin Institute of Technology, Harbin 150001, China
  • Received:2005-02-28 Online:2006-02-10 Published:2006-02-10
  • Contact: PAN Shou-Fu,E-mail: Pansjlu@yahoo.com.cn

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摘要：

摘要运用多参考微扰理论(Multireference MΦller-Plesset theory)计算了SSCH3垂直激发能及其S-C与S-S两种断键方式的绝热(Adiabatic)与非绝热(Diabatic)的基态和激发态势能曲线, 研究了在193nm激光作用下SSCH3的光解离过程, 理论计算值与实验值相符.

关键词: 关键词光解离; 多参考微扰理论; 垂直激发能; 绝热/非绝热势能曲线

Abstract:

Abstract The vertical excitation energies of SSCH3 were calculated by using multireference MΦller-Plesset theory. The adiabatic and diabatic potential-energy curves of the two types of bond cleavage, S—C and S—S, were calculated with multireference MΦller-Plesset theory, the photodissociation dynamics of SSCH3 under 193 nm laser was investigated and the results are in good agreement with those of the previous experiments.

Key words: KeywordsPhotodissociation; Multireference MΦller-Plesset theory; Vertical excitation energy; Adiabatic and diabatic potentialenergy curves

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