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A Global ab initio Potential Energy Surface for F+H2→HF+H
Chuan-xiu Xu ,Dai-qian Xie,Dong-hui Zhang*
Author NameAffiliationE-mail
Chuan-xiu Xu Institute of Theoretical and Computational Chemistry, Laboratory of Mesoscopic Chemistry, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, China  
Dai-qian Xie Institute of Theoretical and Computational Chemistry, Laboratory of Mesoscopic Chemistry, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, China  
Dong-hui Zhang* Center for Theoretical and Computational Chemistry, State Key Laboratory of Molecular Reaction Dynamics,Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China dhzhang@dicp.ac.cn 
Abstract:
A global three dimensional potential energy surface for the F+H2→HF+H reaction has been developed by spline interpolation of about 15,000 symmetry-unique ab initio points, obtained from the multi-reference configuration interaction level with Davidson correction using the aug-cc-pV5Z basis set. In the entrance channel the spin-orbit coupling energy is also included.
Key words:  Potential energy surface, Multi-reference conˉguration interaction, Spin-orbit coupling, FH2
FundProject:
反应体系F+H2→HF+H的一个全域从头算势能面
许传秀,谢代前,张东辉*
摘要:
采用多参考组态相互作用方法和aug-cc-pV5z基组并虑及Davidson修正计算了反应体系F+H2→HF+H的约15,000个对称性唯一的构型点的势能值,并利用三次样条插值发展了该体系的三维全域势能面.在反应入口通道,还考虑了旋轨耦合效应.
关键词:  势能面  多参考组态相互作用  旋轨耦合  FH2
DOI:10.1360/cjcp2006.19(2).96.3
分类号: