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On the convergence of one centre partial wave treatments for diatomic molecules. H 2 + (1sσ g ) and coulomb versus electron exchange intermolecular forces
Author(s) -
Ali M. K.,
Meath William J.
Publication year - 1977
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560120106
Subject(s) - diatomic molecule , wave function , schrödinger equation , electron , coulomb , perturbation theory (quantum mechanics) , atomic physics , chemistry , intermolecular force , ground state , quantum mechanics , physics , molecule , convergence (economics) , economics , economic growth
A semi‐analytical solution for the nucleus and the internuclear midpoint centred partial wave equations representing the Schrödinger equation for the H 2 + ‐like molecule is discussed. Explicit proton and internuclear midpoint centred results for the interaction energy and the wave function for the 1sσ g state of H 2 +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 H 2 +molecule. The electron exchange H 2 +(1sσ g ) molecule provides a severe test for the uefulness of partial wave methods.