New ab initio Potential Energy Surfaces for Cl(2P3/2, 2P1/2)+H2 Reaction |
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| Authors: | Bin Jiang and Dai-qian Xie |
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| Affiliation: | Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry, Schoolof Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, China;Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry, Schoolof Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, China |
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| 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. |
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| Keywords: | Potential energy surface Multi-reference configuration interaction Spin-orbit coupling Nonadiabatic effect |
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