摘要
A dynamical Lie algebraic method has been applied to treating the quantum dynamics of dissociative adsorption of H2 on a static flat metal surface. An LEPS potential energy surface has been used to describe the interaction of H2 with Ni(100) surface. The dependence of the initial state-selected dissociation probability was obtained analytically on the initial kinetic energy and time. A comparison with other theoretical calculations and experiments is made. The results show that the method can be effectively used to describe the dynamics of reactive gas-surface scattering.
A dynamical Lie algebraic method has been applied to treating the quantum dynamics of dissociative adsorption of H<sub>2</sub> on a static flat metal surface. An LEPS potential energy surface has been used to describe the interaction of H<sub>2</sub> with Ni（100） surface. The dependence of the initial state-selected dissociation probability was obtained analytically on the initial kinetic energy and time. A comparison with other theoretical calculations and experiments is made. The results show that the method can be effectively used to describe the dynamics of reactive gas-surface scattering.
基金
Project supported by the National Natural Science Foundation of China (Grant No. 19694033)
partially by the State Key Laboratory of Theoretical and Computational Chemistry of Jilin University (Grant No. 9801).
