A time-dependent quantum wave packet method is used to investigate the dynamics of the Li + H(D)Cl reaction based on a new potential energy surface(J. Chem. Phys. 146 164305(2017)). The reaction probabilities of the C...A time-dependent quantum wave packet method is used to investigate the dynamics of the Li + H(D)Cl reaction based on a new potential energy surface(J. Chem. Phys. 146 164305(2017)). The reaction probabilities of the Coriolis coupled(CC) and centrifugal sudden(CS) calculations, the integral cross sections, the reaction rate constants are obtained. The rate constants of the Li + HCl reaction are within the error bounds at low temperature. A comparison of the CC and CS results reveals that the Coriolis coupling plays an important role in the Li + H(D)Cl reaction. The CC cross sections are larger than the CS results within the entire energy range, demonstrating that the Coriolis coupling effect can more effectively promote the Li + DCl reaction than the Li + HCl reaction. It is found that the isotope effect has a great influence on the title reaction.展开更多
基金Project supported by the National Natural Science Foundation of China(Grant Nos.11274096 and 11604083)
文摘A time-dependent quantum wave packet method is used to investigate the dynamics of the Li + H(D)Cl reaction based on a new potential energy surface(J. Chem. Phys. 146 164305(2017)). The reaction probabilities of the Coriolis coupled(CC) and centrifugal sudden(CS) calculations, the integral cross sections, the reaction rate constants are obtained. The rate constants of the Li + HCl reaction are within the error bounds at low temperature. A comparison of the CC and CS results reveals that the Coriolis coupling plays an important role in the Li + H(D)Cl reaction. The CC cross sections are larger than the CS results within the entire energy range, demonstrating that the Coriolis coupling effect can more effectively promote the Li + DCl reaction than the Li + HCl reaction. It is found that the isotope effect has a great influence on the title reaction.
