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

Autori
Movre, Mladen ; Thiel, L. ; Meyer, W.

Izvornik
Journal of chemical physics (0021-9606) 113 (2000), 4; 1484-1491

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
autoionization; cross-sections; molecular collisions; helium; lithium

Sažetak
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 resonance–continuum 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.

Izvorni jezik
Engleski

Znanstvena područja
Fizika

POVEZANOST RADA