MolecularOrbital Calculations on Inelastic NeNe^{+} Collisions
Abstract
A series of ab initio HartreeFock calculations have been performed for the systems Ne_{2}, Ne^{+}_{2} and Ne^{++}_{2} for different values of the interatomic distance R. Satisfactory convergence was reached for R>=1 a. u. For R<1 a. u. molecularorbital energies were determined from a unitedatom approximation. From the total energies and from energies of occupied and nonoccupied orbitals approximateddiabaticpotential curves were obtained for a large number of excited states of the Ne^{+}_{2} system. The approximations used were checked by comparison with the results of openshell HartreeFock calculations on Ne^{+}_{2}. The potentialenergy curves obtained show that there are energetical possibilities for new assignments of the inelastic energy losses observed in nonviolent NeNe^{+} collisions. These assignments are able to explain observations that cannot be described by the models proposed earlier.
 Publication:

Physical Review A
 Pub Date:
 July 1972
 DOI:
 10.1103/PhysRevA.6.206
 Bibcode:
 1972PhRvA...6..206T