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

• Published in: Chinese journal of chemical physics Vol. 25; no. 3; pp. 291 - 296
• Main Authors: Lv, Shuang-jiang, Zhang, Pei-yu, He, Guo-zhong
• Format: Journal Article
• Language: English
• Published: 01.06.2012
• Subjects: Potential energy surface; Quantum-scattering; Time-dependent wave packet
• ISSN: 1674-0068; 2327-2244
• DOI: 10.1088/1674-0068/25/03/291-296

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 configuration 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.