摘要The quantum scattering dynamics calculations are carried out for the exchange and abstraction processes in the D(2S)+DS(2Π) reaction by the time-dependent wave-packet (TDWP) method. These calculations are based on the high-quality ab initio potential energy surface of the reacting system. The reaction probabilities and integral cross sections are obtained in the collision energy (Ecol) range of 0.0–2.0 eV for the reactant DS initially in the ground state and the first vibrationally excited state. We take the Coriolis coupling (CC) effect into account and present the comparison between the CC and the centrifugal sudden (CS) approximation calculation. The dynamics results show that the initial vibrational excitation of DS enhances both abstraction and exchange processes except that it has little effect on the abstraction cross section in the high energy region.
Abstract：The quantum scattering dynamics calculations are carried out for the exchange and abstraction processes in the D(2S)+DS(2Π) reaction by the time-dependent wave-packet (TDWP) method. These calculations are based on the high-quality ab initio potential energy surface of the reacting system. The reaction probabilities and integral cross sections are obtained in the collision energy (Ecol) range of 0.0–2.0 eV for the reactant DS initially in the ground state and the first vibrationally excited state. We take the Coriolis coupling (CC) effect into account and present the comparison between the CC and the centrifugal sudden (CS) approximation calculation. The dynamics results show that the initial vibrational excitation of DS enhances both abstraction and exchange processes except that it has little effect on the abstraction cross section in the high energy region.
(General theories and models of atomic and molecular collisions and interactions (including statistical theories, transition state, stochastic and trajectory models, etc.))
(Interatomic and intermolecular potentials and forces, potential energy surfaces for collisions)
引用本文:
LV Shuang-Jiang, ZHANG Pei-Yu, HE Guo-Zhong. Exact Quantum-Scattering Study of the D(2S)+DS(2Π) Reaction[J]. 中国物理快报, 2012, 29(7): 73401-073401.
LV Shuang-Jiang, ZHANG Pei-Yu, HE Guo-Zhong. Exact Quantum-Scattering Study of the D(2S)+DS(2Π) Reaction. Chin. Phys. Lett., 2012, 29(7): 73401-073401.
2012, Vol. 29 
