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Time-dependent Wave Packet Quantum Scattering Study of Reaction S(3P)+H2→HS+H on a New ab initio Potential Energy Surface 3A'
Shuang-jiang Lv,Pei-yu Zhang*,Guo-zhong He
Author NameAffiliationE-mail
Shuang-jiang Lv State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China  
Pei-yu Zhang* State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China pyzhang@dicp.ac.cn 
Guo-zhong He State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China  
Abstract:
A new potential energy surface is presented for the triplet state 3A' of the chemical reaction S(3P)+H2 from a set of accurate ab initio data. The single point energies are computed using highly correlated complete active space self-consistent-field and multi-reference config-uration interaction wave functions with a basis set of aug-cc-pV5Z. We have fitted the full set of energy values using many-body expansion method with an Aguado-Paniagua function. Based on the new potential energy surface, we carry out the time-dependent wave packet scattering calculations over the collision energy range of 0.8~2.2 eV. Both the centrifugal-sudden approximation and Coriolis Coupling cross sections are obtained. In addition, the total reaction probabilities are calculated for the reactant H2 initially in the vibrational states v=0~3 (j=0). It is found that initial vibrational excitation enhances the title reaction.
Key words:  Potential energy surface, Quantum-scattering, Time-dependent wave packet
FundProject:
利用新构建势能面3A研究S(3P)+H2→HS+H反应含时波包量子散射
吕双江,张佩宇*,何国钟
摘要:
利用高精度从头算能量点构建三重态3A' 势能面. 单点能计算采用的方法是完全活性空间自洽场和多组态相互作用,计算中所用的基组是aug-cc-pV5Z,并利用多体展开方法结合AP函数形式对所有能量点进行了拟合. 在新构建的势能面基础上,在平动能0.8~2.2 eV进行了含时波包散射计算,计算中同时采用了离心突然近似和紧耦合方法. 另外还对初始振动态ν=0~3(j=0)情况下的总反应几率进行了计算,结果发现初始振动激发对该体系有很大的增强作用.
关键词:  势能面,量子散射,含时波包
DOI:10.1088/1674-0068/25/03/291-296
分类号: