高等学校化学学报

高等学校化学学报 ›› 1998, Vol. 19 ›› Issue (6): 950.

• 论文 • 上一篇    下一篇

H2X(X=O,S)分子简正模激发态下分子内能量转移的研究

李慎敏1, 王明良1, 丛尧1, 杨忠志2   

  1. 1. 吉林大学理论化学计算国家重点实验室, 长春, 130023;
    2. 辽宁师范大学化学系, 大连, 116029
  • 收稿日期:1997-08-08 出版日期:1998-06-24 发布日期:1998-06-24
  • 通讯作者: 杨忠志
  • 作者简介:李慎敏,男,31岁,博±.
  • 基金资助:

    国家自然科学基金

Energy Transfer of Excited Normal Modes in H2X(X=O, S)

LI Shen-Min1, WANG Ming-Liang1, CONG Yao1, YANG Zhong-Zhi2   

  1. 1. National Key Laboratory of Computational Theoretical Chemistry, Jilin University, Changchun, 130013;
    2. Department of Chemistry, Liaoning Normal University, Dalian, 116029
  • Received:1997-08-08 Online:1998-06-24 Published:1998-06-24

PDF (PC)

摘要： 采用准经典轨迹法,考察了H2O及H2S分子简正模激发态下分子内各态能量随时间变化的分布关系,讨论了激发能在各态间的转移规律.研究表明:简正模激发态能量转移倾向于频率彼此相近或对称性相同的态间.

关键词: 简正模, 局域模, 能量转移, 准经典轨迹, Hessian矩阵

Abstract: Qausiclassical trajectories QCThave been used to investigate energy transfer of various excited H—X(X=O,S) stretching and H—X—H bending normal modes in H2O and H2S, respectively. Average energy in each normal mode as a function of time is obtained. The results demonstrate that only those modes with frequencies close to or with the same vibrational symmetry as that of the excited mode participate in the energy transfer.

Key words: Normal mode, Local mode, Energy transfer, QCT method, Hessian matrix

中图分类号: 

TrendMD: