Theoretical Study on Direction of Vibrational Transition Dipole Moment of XH Stretching Vibration in HXD

作     者：Kaito Takahashi Kaito Takahashi

作者机构：Institute of Atomic and Molecular SciencesAcademia SinicaTaipei 10617 

出 版 物：《Chinese Journal of Chemical Physics》 (化学物理学报（英文）)

年 卷 期：2020年第33卷第1期

页      面：13-22页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 070304[理学-物理化学(含∶化学物理)] 08[工学] 0817[工学-化学工程与技术] 070302[理学-分析化学] 0703[理学-化学] 

基　　金：Kaito Takahashi thanks support from Academia Sinica 国家科技部项目 National Center for High Performance computing of Taiwan 

主　　题：Heavy light stretching vibration Transition dipole moment Vibrational mode coupling Quantum chemistry 

摘      要：Experimental vibrational spectra of heavy light XH stretching vibrations of simple molecules have been analyzed using the local mode *** addition,the bond dipole approach,which assumes that the transition dipole moment(TDM)of the XH stretching mode is aligned along the XH bond,has helped analyze experimental *** performed theoretical calculations of the XH stretching vibrations of HOD,HND^−,HCD,HSD,HPD^−,and HSiD using local mode model and multi-dimensional normal *** found that consistent with previous notions,a localized 1D picture to treat the XH stretching vibration is valid even for analyzing the TDM tilt *** addition,while the TDM of the OH stretching fundamental transition tilted away from the OH bond in the direction away from the OD bond,that for the XH stretching fundamental of HSD,HND^−,HPD^−,HCD,and HSiD tilted away from the OH bond but toward the OD *** shows that bond dipole approximation may not be a good approximation for the present systems and that the heavy atom X can affect the transition dipole moment *** variation of the dipole moment was analyzed using the atoms-in-molecule method.