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Title: Molecular (Feshbach) treatment of charge exchange Li/sup 3 +/+He collisions. I. Energies and couplings

Abstract

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.

Authors:
; ;
Publication Date:
Research Org.:
Departamento de Quimica Fisica y Quimica Cuantica, Facultad de Ciencias, C-XIV, Universidad Autonoma de Madrid, Cantoblanco, 28049 Madrid, Spain
OSTI Identifier:
5715442
Resource Type:
Journal Article
Journal Name:
J. Chem. Phys.; (United States)
Additional Journal Information:
Journal Volume: 84:10
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; HELIUM; ION-ATOM COLLISIONS; CHARGE EXCHANGE; LITHIUM IONS; MULTICHARGED IONS; ATOM COLLISIONS; CHARGED PARTICLES; COLLISIONS; ELEMENTS; FLUIDS; GASES; ION COLLISIONS; IONS; NONMETALS; RARE GASES; 640304* - Atomic, Molecular & Chemical Physics- Collision Phenomena

Citation Formats

Martin, F, Riera, A, and Yanez, M. Molecular (Feshbach) treatment of charge exchange Li/sup 3 +/+He collisions. I. Energies and couplings. United States: N. p., 1986. Web.
Martin, F, Riera, A, & Yanez, M. Molecular (Feshbach) treatment of charge exchange Li/sup 3 +/+He collisions. I. Energies and couplings. United States.
Martin, F, Riera, A, and Yanez, M. 1986. "Molecular (Feshbach) treatment of charge exchange Li/sup 3 +/+He collisions. I. Energies and couplings". United States.
@article{osti_5715442,
title = {Molecular (Feshbach) treatment of charge exchange Li/sup 3 +/+He collisions. I. Energies and couplings},
author = {Martin, F and Riera, A and Yanez, M},
abstractNote = {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.},
doi = {},
url = {https://www.osti.gov/biblio/5715442}, journal = {J. Chem. Phys.; (United States)},
number = ,
volume = 84:10,
place = {United States},
year = {Thu May 15 00:00:00 EDT 1986},
month = {Thu May 15 00:00:00 EDT 1986}
}