Molecular (Feshbach) treatment of charge exchange Li/sup 3 +/+He collisions. I. Energies and couplings
We point out a fundamental difference between the molecular treatment of charge exchange X/sup n/++H(1s) and X/sup n/++He(1s/sup 2/) collisions, which is that the latter process involves molecular states that are formally autoionizing. Then standard ab initio methods do not, in general, yield the relevant wave functions that are needed in the collision treatment, irrespective of whether quasimolecular autoionization be significant or not during the collision. We implement a particularly simple and useful form of the Feshbach formalism to calculate the energies of those two electron systems, and a method to evaluate the corresponding dynamical couplings is presented for the first time. Our implementation of this formalism together with the new computational techniques involved are presented in detail.
- Research Organization:
- Departamento de Quimica Fisica y Quimica Cuantica, Facultad de Ciencias, C-XIV, Universidad Autonoma de Madrid, Cantoblanco, 28049 Madrid, Spain
- OSTI ID:
- 5715442
- Journal Information:
- J. Chem. Phys.; (United States), Vol. 84:10
- Country of Publication:
- United States
- Language:
- English
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