화학공학소재연구정보센터
Journal of Chemical Physics, Vol.107, No.8, 2974-2989, 1997
Semiclassical wave packet calculations on ion-molecule reactions: Studies on B+(P-3(u))+H-2 reaction
We present the investigations of nonadiabatic scattering processes (reactive as well charge-transfer) occurring in B++H-2 reaction in the gas phase on the triplet electronic surfaces utilizing a mixed quantum-classical approach to scattering of three particle systems in hyperspherical coordinates. The time-dependent Schrodinger equation is solved in diabatic representation using wave packet propagation method on a grid in two quantum dimensions. The potential-energy surfaces have been obtained using the valence-bond diatomics-in-molecule approach. (C) 1997 American Institute of Physics.