摘要
基于近期由本组提供的Ar2 H+ 分子的基态势能面 ,应用含时波包演化方法 ,计算了总角动量J =0时的振动光谱 ,并对其中的一些谱峰进行了指认 .与现有的abinitio结果进行比较 ,这个新势能面包含了关于Ar2 H+
Based on the global potential energy surface ( PES) of Ar2H+ ground state provided by our group recently, we calculated the vibrational spectra with total angular momentum J = 0 by time-dependent wave packet method and some of the spectra peaks have been assigned. The comparison between some properties gained from this PES with ab inito results showed that this new established PES contains accurate information and it can be used for further dynamics studies.
基金
国家自然科学基金 (2 9892 16 1)
国家重点基础研究发展规划项目 (G19990 75 30 5 )资助项目~~
