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Ab initiopotential energy surfaces and nonadiabatic couplings involved in Be4++H2electron rearrangement
1997
Journal of Chemical Physics
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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