A new potential energy surface is presented for the triplet state 3At 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...A new potential energy surface is presented for the triplet state 3At 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 centrifugalsudden 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.展开更多
文摘A new potential energy surface is presented for the triplet state 3At 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 centrifugalsudden 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.
