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New ab initio Potential Energy Surfaces for Cl(2P3/2, 2P1/2)+H2 Reaction
Bin Jiang,Dai-qian Xie*
Author NameAffiliationE-mail
Bin Jiang Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, China  
Dai-qian Xie* Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, China dqxie@nju.edu.cn 
Abstract:
New global three dimensional potential energy surfaces for the Cl+H2 reactive system have been constructed using accurate multireference configuration interaction calculations with a large basis set. The three lowest adiabatic potential energy surfaces correlating asymptotically with Cl(2P)+H2 have been transformed to a diabatic representation, which leads to a fourth coupling potential for non-linear geometries. In addition, the spin-orbit coupling surfaces have also been computed using the Breit-Pauli Hamiltonian. Properties of the new potential are described. Reaction dynamics based on the new potential agrees with the recent experimental results quite well.
Key words:  Potential energy surface, Multi-reference configuration interaction, Spin-orbit coupling, Nonadiabatic effect
FundProject:
New ab initio Potential Energy Surfaces for Cl(2P3/2, 2P1/2)+H2 Reaction
蒋彬,谢代前*
摘要:
采用多参考组态相互作用的计算方法和很大的基组构造了Cl+H2反应体系的一组新的三维从头算势能面. 该势能面包含Cl+H2体系的能量最低的三个绝热态,并在非绝热近似下转化为四个非绝热势能面. 另外,旋轨耦合矩阵元也基于Breit-Pauli Hamil-tonian计算得到. 对角化这四个非绝热势能和两个旋轨耦合矩阵元组成的全耦合Hamiltonian,得到了三个考虑旋轨耦合后的绝热势能面.基于这组新势能面的非绝热动力学计算结果与最新的实验符合得很好,很好地解释了
关键词:  从头算势能面,非绝热,旋轨耦合,Cl(2P)+H2→HCl+H
DOI:10.1088/1674-0068/22/06/601-604
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