Ab initio potential energy surfaces and nonadiabatic couplings involved in Be4++H2 electron rearrangement

Abstract

We present the main characteristics of the energy and coupling surfaces for the BeH24+ quasimolecule, that are relevant to the dynamics of electron capture in Be4++H2 collisions in the 50 eV amu-1<E<1 keV amu-1 energy range. To construct the wave functions, we implemented a block-diagonalization method using the many electron description standard (MELD) program, which was recently modified to calculate nonadiabatic couplings. © 1997 American Institute of Physics.