Theoretical prediction on vibrational spectra of [Ar…Ar-H]+  

作　　者：LI Wei(李巍) ZHAO Xinsheng(赵新生) 

机构地区：State Key Laboratory of Molecular Dynamic and Stable Structures, and Institute of Physical Chemistry, Peking University, Beijing 100871, China State Key Laboratory of Molecular Dynamic and Stable Structures, and Institute of Physical Chemistry, Peking University, Beijing 100871, China

出　　处：《Science China Chemistry》2003年第4期321-329,共9页中国科学（化学英文版）

基　　金：国家自然科学基金，国家重点基础研究发展计划(973计划)

摘　　要：Centrosymmetric linear [Ar-H-Ar]+ and asymmetric linear [Ar…Ar-H]+ are two stable configurations of [Ar2H]+. Based on the global potential energy surface of [Ar2H]+ provided by our group recently, we calculated the vibrational spectra of [Ar…Ar-H]+ with total angular momentum J = 0 by time-dependent quantum mechanical method, and the influence of quantum tunneling effect on vibrational spectra was found. With the help of the observation on the eigenstate functions and the modified potential energy surface, assignments were made to the spectra. The strong coupling between the excited bending mode of [Ar-H-Ar]+ and the vibrational states of [Ar…Ar-H]+ was discussed.Centrosymmetric linear [Ar-H-Ar]+ and asymmetric linear [Ar…Ar-H]+ are two stable configurations of [Ar2H]+. Based on the global potential energy surface of [Ar2H]+ provided by our group recently, we calculated the vibrational spectra of [Ar…Ar-H]+ with total angular momentum J = 0 by time-dependent quantum mechanical method, and the influence of quantum tunneling effect on vibrational spectra was found. With the help of the observation on the eigenstate functions and the modified potential energy surface, assignments were made to the spectra. The strong coupling between the excited bending mode of [Ar-H-Ar]+ and the vibrational states of [Ar…Ar-H]+ was discussed.

关 键 词：Ar2H+  VIBRATIONAL spectrum  TIME-DEPENDENT wave PACKET evolution  quantum TUNNELING effect. 

分 类 号：O6[理学—化学]