Quantum scattering LCAC-SW theory studies on reaction probabilities of three-dimensional H+H_2(υ,j)→H_2(υ′, j′)+H reaction

摘要

Upon the Liu, Siegbahn, Truhlar, Horowitz (LSTH) potential energy surface, the reaction probabilities of the three dimensional (3 D) state to state H+H 2( υ, j )→H 2( υ′, j′) +H reaction are calculated with the linear combination of arrangement channels scattering wavefunction (LCAC SW) method. In the calculation, the vibration function of H 2 and the radial propagating wave functions are expanded by the real Gauss functions. The calculated threshold energy and the resonating structure are consistent with the results of the accurate quantum scattering calculations, which shows the accuration, simplicity and practicability of the LCAC SW method.