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Analytical Potential Energy Function for the Ground State(C2V,A1)of LaH2
Ran Ming,Jiang Gang,Gao Tao,Zhu Zhenghe
Author NameAffiliationE-mail
Ran Ming Institute of Atomic and Molecular Physics,Sichuan University,Chengdu 610065 Department of Chemistry,Sichuan Normal University,Chengdu 610066 scsdranming@21cn.com  
Jiang Gang Institute of Atomic and Molecular Physics,Sichuan University,Chengdu 610065  
Gao Tao Institute of Atomic and Molecular Physics,Sichuan University,Chengdu 610065  
Zhu Zhenghe Department of Chemistry,Sichuan Normal University,Chengdu 610066  
Abstract:
The present work has derived analytical potential energy function for the ground state(C2V,A1) of LaH2.In the first place,the electronic state and it’s reasonable dissociation limits are correctly determined based on Atomic and Molecular Reaction Statics(AMRS),and then,using the relativisti ccompact effective potential(RCEP)for La,the equilibrium geometry,dissociation energy and harmonic frequencies for LaH2 have been calculated by ab initio method,the reasults show that RLaH=2.1945?,∠HLaH=124.4°and De=5.599eV,and v1,v2 and v3 are 1216.521,1087.417 and 2156.957cm-1,recpectively.Molecular reaction kinetic of La+H2 and La+H based on this potential energy function is under the way.
Key words:  LaH2,Many-body expansion method,Analytical potential energy function
FundProject:中国工程物理研究院材料研究所基金课题(06)1998
LaH2分子基态(C2V,A1)的势能函数
冉鸣,蒋刚,高涛,朱正和
摘要:
在QCISD水平上基于相对论紧致有效势(RCEP:Relativistic Compact Effective Poten-tial)方法优化出的LaH2分子的基态为C2v(A1)构型,其∠HLaH=124.4°、平衡核间距Re=2.1945?和离解能De=5.599eV,并计算出谐振频率:v1=1216.521cm-1、v2=1087.417cm-1和v3=2156.9572cm-1。在此基础上,应用多体项展式理论,导出了基态LaH2的分析势能函数,该势能表面准确地再现了LaH2(C2v)平衡结构,并根
关键词:  LaH2  多体项展式理论  分析势能函数
DOI:10.1088/1674-0068/13/4/430-436
分类号: