Journal of Chemical Physics, Vol.106, No.1, 172-181, 1997
Ab-Initio Potential-Energy Surfaces and Nonadiabatic Couplings Involved in Be4++h-2 Electron Rearrangement
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+ + H-2 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.