Shuang-jiang Lv, Pei-yu Zhang, Guo-zhong He. Time-dependent Wave Packet Quantum Scattering Study of Reaction S(3P)+H2→HS+H on a New ab initio Potential Energy Surface 3A'[J]. Chinese Journal of Chemical Physics , 2012, 25(3): 291-296. doi: 10.1088/1674-0068/25/03/291-296
Citation: Shuang-jiang Lv, Pei-yu Zhang, Guo-zhong He. Time-dependent Wave Packet Quantum Scattering Study of Reaction S(3P)+H2→HS+H on a New ab initio Potential Energy Surface 3A'[J]. Chinese Journal of Chemical Physics , 2012, 25(3): 291-296. doi: 10.1088/1674-0068/25/03/291-296

Time-dependent Wave Packet Quantum Scattering Study of Reaction S(3P)+H2→HS+H on a New ab initio Potential Energy Surface 3A'

doi: 10.1088/1674-0068/25/03/291-296
Funds:  This work was supported by the National Key Basic Research Special Foundation of China (No.2007CB815202) and the National Natural Science Foundation of China (No.21021004 and No.20833008).
  • Received Date: 2012-05-04
  • 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.
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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'

doi: 10.1088/1674-0068/25/03/291-296
Funds:  This work was supported by the National Key Basic Research Special Foundation of China (No.2007CB815202) and the National Natural Science Foundation of China (No.21021004 and No.20833008).

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.

Shuang-jiang Lv, Pei-yu Zhang, Guo-zhong He. Time-dependent Wave Packet Quantum Scattering Study of Reaction S(3P)+H2→HS+H on a New ab initio Potential Energy Surface 3A'[J]. Chinese Journal of Chemical Physics , 2012, 25(3): 291-296. doi: 10.1088/1674-0068/25/03/291-296
Citation: Shuang-jiang Lv, Pei-yu Zhang, Guo-zhong He. Time-dependent Wave Packet Quantum Scattering Study of Reaction S(3P)+H2→HS+H on a New ab initio Potential Energy Surface 3A'[J]. Chinese Journal of Chemical Physics , 2012, 25(3): 291-296. doi: 10.1088/1674-0068/25/03/291-296

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