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

AuthorsErrea, L. F.; Gorfinkiel, J.D.; Kryachko, E. S.; Macías, A.; Méndez, L.; Riera, A.
Issue Date31-Aug-1998
PublisherAmerican Institute of Physics
CitationJournal of Chemical Physics 106: 172-181 (1997)
AbstractWe 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.
Description10 pags., 12 figs., 2 tabs.
Publisher version (URL)http://dx.doi.org/10.1063/1.473033
Identifiersdoi: 10.1063/1.473033
issn: 0021-9606
Appears in Collections:(CFMAC-IEM) Artículos
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