H_2X(X=O,S)分子简正模激发态下分子内能量转移的研究  

Energy Transfer of Excited Normal Modes in H 2X(X=O, S)

作　　者：李慎敏[1] 王明良[1] 丛尧[1] 杨忠志[2] 

机构地区：[1]吉林大学理论化学计算国家重点实验室 [2]辽宁师范大学化学系

出　　处：《高等学校化学学报》1998年第6期950-954,共5页Chemical Journal of Chinese Universities

基　　金：国家自然科学基金

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．Qausiclassical trajectories QCT have been used to investigate energy transfer of various excited H X(X=O,S) stretching and H X H bending normal modes in H 2O and H 2S, 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.

关 键 词：简正模 局域模 能量转移 硫化氢 水 激发态 

分 类 号：O613.3[理学—无机化学] O613.51[理学—化学]