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

• 作 者: 李巍 赵新生
• 机 构: State Key Laboratory of Molecular Dynamic and Stable Structures, and Institute of Physical Chemistry
• 出 处: Science in China(Series B)
• 发表日期: 2003年04期
• 关键词: Ar2H+ vibrational spectrum time-dependent wave packet evolution quantum tunnelin

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.

ArrH2 + 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.