AB-INITIO POTENTIAL-ENERGY SURFACES AND NONADIABATIC COUPLINGS INVOLVED IN BE4-2 ELECTRON REARRANGEMENT(+H)

Authors
ERREA LF GORFINKIEL JD KRYACHKO ES MACIAS A MENDEZ L RIERA A
Citation
Lf. Errea et al., AB-INITIO POTENTIAL-ENERGY SURFACES AND NONADIABATIC COUPLINGS INVOLVED IN BE4-2 ELECTRON REARRANGEMENT(+H), The Journal of chemical physics, 106(1), 1997, pp. 172-181
Citations number
39
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
The Journal of chemical physics → ACNP
ISSN journal
00219606
Volume
106
Issue
1
Year of publication
1997
Pages
172 - 181
Database
ISI
SICI code
0021-9606(1997)106:1<172:APSANC>2.0.ZU;2-V
Abstract
We present the main characteristics of the energy and coupling surface s for the BeH24+ quasimolecule, that are relevant to the dynamics of e lectron 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 implemen ted a block-diagonalization method using the many electron description standard (MELD) program, which was recently modified to calculate non adiabatic couplings. (C) 1997 American Institute of Physics.