ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
A semi-analytical solution for the nucleus and the internuclear midpoint centred partial wave equations representing the Schrödinger equation for the H2+-like molecule is discussed. Explicit proton and internuclear midpoint centred results for the interaction energy and the wave function for the 1sσg state of H2+ are obtained as a function of the internuclear distance R and the number of coupled differential equation N N ≦ 14 used to represent the Schrödinger equation for the molecule. These, together with some energy optimized floating one centre results for the interaction energy, are used to (1) discuss the convergence of the partial wave calculation as a function of R,N, and the position of the expansion centre, (2) discuss the concept of Coulomb versus electron exchange interaction energies, and (3) discuss briefly the convergence problems of analogous one centre perturbation theory treatments for the ground state H2+ molecule. The electron exchange H2+ (1sσg) molecule provides a severe test for the uefulness of partial wave methods.
Additional Material:
6 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560120106
