Ab initiopotential energy surfaces and nonadiabatic couplings involved in Be4++H2electron rearrangement

L. F. Errea, J. D. Gorfinkiel, E. S. Kryachko, A. Macı́as, L. Méndez, A. Riera
1997 Journal of Chemical Physics  
We present the main characteristics of the energy and coupling surfaces for the BeH 2 4ϩ quasimolecule, that are relevant to the dynamics of electron capture in Be 4ϩ ϩH 2 collisions in the 50 eV amu Ϫ1 ϽEϽ1 keV amu Ϫ1 energy range. To construct the wave functions, we implemented a block-diagonalization method using the many electron description standard ͑MELD͒ program, which was recently modified to calculate nonadiabatic couplings.
doi:10.1063/1.473033 fatcat:jddxndxidraexnoh36xzt3pawu