Accurate time-dependent wave packet calculation for the reaction of Al(2P) + H2X1∑g+ on the AlH2(12A′) surface

The time-dependent wave packet calculation of the Al(2P) + H2X1∑g+ → H(2S) + AlHX1∑+(X1Σ+) reaction is studied on the precise global potential energy surface of AlH2(12A′). The collision energy dependence of reaction probabilities under different total angular momentum is discussed detailedly. The emphasis is on the exploration of different dynamical behaviors calculated by Coriolis coupling and centrifugal sudden approximation, which makes integral scattering cross section calculated by Coriolis coupling has a smaller oscillation intensity clearly. Moreover, the reaction is enhanced strongly by vibration excitation of H2 molecule but only weakly by rotation excitation due to the late barrier.