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A Theoretical Prediction of the Vibrational Spectra of Ar2H+
Li Wei,Qu Junyan,Zhao Xinsheng*
Author NameAffiliationE-mail
Li Wei State Key Laboratory of Molecular Dynamic and Stable StructuresInstitute of Physical ChemistryPeking UniversityBeijing 100871  
Qu Junyan State Key Laboratory of Molecular Dynamic and Stable StructuresInstitute of Physical ChemistryPeking UniversityBeijing 100871  
Zhao Xinsheng* State Key Laboratory of Molecular Dynamic and Stable StructuresInstitute of Physical ChemistryPeking UniversityBeijing 100871 zhaoxs@chem.pku.edu.cn 
Abstract:
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.
Key words:  Ar2H+,Vibrational spectra,Spectral assignment,Time-dependent wave packet method
FundProject:国家自然科学基金(29892161)和国家重点基础研究发展规划项目(G1999075305)资助项目.
Ar2H+ 分子振动光谱的理论计算
李巍,屈军艳,赵新生*
摘要:
基于近期由本组提供的Ar2H+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ab initio结果进行比较,这个新势能面包含了关于Ar2H+基态的比较正确的信息.
关键词:  
DOI:10.1088/1674-0068/15/3/188-192
分类号: