The dynamical Lie algebraic method is used to describe the quantum reactive scattering. For the collinear exchange reaction A+BC→AB+C, an analytical expression for the reactive transition probability, which involves ...The dynamical Lie algebraic method is used to describe the quantum reactive scattering. For the collinear exchange reaction A+BC→AB+C, an analytical expression for the reactive transition probability, which involves the main dynamic parameters of the system, is explicitly given. Numerical test calculations are carried out for the collinear reaction scattering H+H 2( n =0)→H 2( n ′=0)+H. The results show that the dynamical Lie algebraic method is very efficient for computing reaction probabilities.展开更多
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 intera...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.展开更多
文摘The dynamical Lie algebraic method is used to describe the quantum reactive scattering. For the collinear exchange reaction A+BC→AB+C, an analytical expression for the reactive transition probability, which involves the main dynamic parameters of the system, is explicitly given. Numerical test calculations are carried out for the collinear reaction scattering H+H 2( n =0)→H 2( n ′=0)+H. The results show that the dynamical Lie algebraic method is very efficient for computing reaction probabilities.
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).
文摘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.
