H+ + H, He, and H2 scattering using a new time-dependent method for electron nuclear dynamics

摘要: In this paper we apply the recently proposed and implemented electron nuclear dynamics (END) theory [J. Chem. Phys. 96, 6820 (1992)] to study of prototypical ion–atom ion–molecule collisions. The END obtains equations motion from time‐dependent variational principle (TDVP) employing a group theoretical coherent state (CS) parametrization wave function. approach leads fully dynamical treatment electrons nuclei without invoking potential energy surfaces. present implementation constitutes simplest ab initio model with described by single determinantal function treated classically (or equivalently, frozen Gaussian packets in limit narrow widths). method is applied H++H, He, H2 collision processes range 200–5000 eV. Results for elastic charge transfer differential cross sections, probabilities, rainbow angles are pres...