Theoretical investigation of the autoionization process in molecular collision comlexes : He*(2^3S) + Li(2 ^2S)-> He + Li^+ + e^- (CROSBI ID 86696)
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Movre, Mladen ; Thiel, L. ; Meyer, W.
engleski
Theoretical investigation of the autoionization process in molecular collision comlexes : He*(2^3S) + Li(2 ^2S)-> He + Li^+ + e^-
A complete ab initio treatment is applied to the autoionization process in the He*(2s 3 S) 1Li(2s 2 S) collisional complex. Feshbach projection based on orbital occupancy, implemented in a multireference configuration interaction (MRCI) code, defines the resonance state and provides the entrance channel potential curve as well as all pertinent information on the resonancecontinuum coupling. The l-dependent coupling elements in local approximation are obtained by projecting a compact one-electron function, named Penning molecular orbital (PMO), onto the wave function of the ejected electron with proper energy. The continuum wave function is obtained by coupled channel calculations in the static-exchange approximation. A converged set of seven complex coupling matrix elements, used in the nuclear dynamics calculation based on a complex Numerov algorithm, fully describes the electron angular momentum transfer. The calculated angle-dependent spectra, as well as the total, angle-, and energy-integrated ionization cross sections agree well with available experimental data.
autoionization; cross-sections; molecular collisions; helium; lithium
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