Theoretical investigation of the autoionization process in molecular collision complexes: He-*(2 S-3)+Li(2 S-2)-> He+Li++e(-)

Citation
M. Movre et al., Theoretical investigation of the autoionization process in molecular collision complexes: He-*(2 S-3)+Li(2 S-2)-> He+Li++e(-), J CHEM PHYS, 113(4), 2000, pp. 1484-1491
Citations number
24
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF CHEMICAL PHYSICS
ISSN journal
00219606 → ACNP
Volume
113
Issue
4
Year of publication
2000
Pages
1484 - 1491
Database
ISI
SICI code
0021-9606(20000722)113:4<1484:TIOTAP>2.0.ZU;2-H
Abstract
A complete ab initio treatment is applied to the autoionization process in the He*(2s S-3) + Li(2s S-2) collisional complex. Feshbach projection based on orbital occupancy, implemented in a multireference configuration intera ction (MRCI) code, defines the resonance state and provides the entrance ch annel potential curve as well as all pertinent information on the resonance -continuum coupling. The l-dependent coupling elements in local approximati on are obtained by projecting a compact one-electron function, named Pennin g molecular orbital (PMO), onto the wave function of the ejected electron w ith proper energy. The continuum wave function is obtained by coupled chann el calculations in the static-exchange approximation. A converged set of se ven complex coupling matrix elements, used in the nuclear dynamics calculat ion based on a complex Numerov algorithm, fully describes the electron angu lar momentum transfer. The calculated angle-dependent spectra, as well as t he total, angle-, and energy-integrated ionization cross sections agree wel l with available experimental data. (C) 2000 American Institute of Physics. [S0021-9606(00)30828-5].