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 time dependent quantum wave packet method was used to study the dynamics of dissociative adsorption of H 2 and D 2 on a flat and static surface. The molecule surface interaction is described using a modified London ...A time dependent quantum wave packet method was used to study the dynamics of dissociative adsorption of H 2 and D 2 on a flat and static surface. The molecule surface interaction is described using a modified London Eyring Polanyi Sato (LEPS) type potential for the H 2/Ni(100) system. The three dimensional (3 D) dissociation probabilities were calculated for different initial rovibrational states as a function of initial incident energies. Our results show that the dissociation of the diatomic rotational states whose quantum numbers satisfy j+m =odd is forbidden at low energies for the homonuclear H 2 and D 2 due to the selection rule. The effect of the rotational orientation of diatoms on adsorption predicts that the in plane rotation (m=j) is more favorable for dissociation than the out of plane rotation (m=0) . Enhanced dissociation for vibrationally excited molecules and the significant enhancement of the dissociation probability of H 2 when compared to D 2 were explained reasonably in terms of quantum mechanical zero point energies, the tunneling effect and the reflection from an activation barrier.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.
文摘A time dependent quantum wave packet method was used to study the dynamics of dissociative adsorption of H 2 and D 2 on a flat and static surface. The molecule surface interaction is described using a modified London Eyring Polanyi Sato (LEPS) type potential for the H 2/Ni(100) system. The three dimensional (3 D) dissociation probabilities were calculated for different initial rovibrational states as a function of initial incident energies. Our results show that the dissociation of the diatomic rotational states whose quantum numbers satisfy j+m =odd is forbidden at low energies for the homonuclear H 2 and D 2 due to the selection rule. The effect of the rotational orientation of diatoms on adsorption predicts that the in plane rotation (m=j) is more favorable for dissociation than the out of plane rotation (m=0) . Enhanced dissociation for vibrationally excited molecules and the significant enhancement of the dissociation probability of H 2 when compared to D 2 were explained reasonably in terms of quantum mechanical zero point energies, the tunneling effect and the reflection from an activation barrier.
