Study on local mode vibrations of molecular vibrational excitation states in CH_4,SiH_4 and GeH_4 with quasiclassical trajectory method

作     者：杨忠志 李慎敏 唐敖庆 

作者机构：Department of ChemistryLiaoning Normal UniversityDalian 116022China Institute of Theoretical ChemistryJilin UniversityChangchun 130023China 

出 版 物：《Science China Chemistry》 (中国科学（化学英文版）)

年 卷 期：1995年第38卷第8期

页      面：912-919页

核心收录：

学科分类：0810[工学-信息与通信工程] 0830[工学-环境科学与工程（可授工学、理学、农学学位）] 07[理学] 0708[理学-地球物理学] 070303[理学-有机化学] 0805[工学-材料科学与工程（可授工学、理学学位）] 0703[理学-化学] 0704[理学-天文学] 0812[工学-计算机科学与技术（可授工学、理学学位）] 

基　　金：the National Natural Science Foundation of China the State Education Commission Science Foundation 

主　　题：quasiclassical trajectory method local mode normal mode 

摘      要：By using the quasiclassical trajectory method,changes of normal and local mode vibrationalexcitation energies with time are investigated for XH4 （X=C,Si,Ge） molecules.The results demonstrate thatin a CH4 molecule the coupling between C—H stretching vibration and H—C—H bending vibration is relative-ly large so that the energy transfer is fast;while in SiH4 or GeH4 molecules this coupling is relativelysmall and thus an obvious energy relaxation is observed.This implies that there exists approximate local modevibrations for certain vibrational excitation states.