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A comparative analysis of pair equations for the H 2 molecule
Author(s) -
Adamowicz Ludwik
Publication year - 1978
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.560130302
Subject(s) - geminal , electronic correlation , gaussian , perturbation (astronomy) , perturbation theory (quantum mechanics) , molecule , statistical physics , basis set , physics , mathematics , mathematical physics , computational chemistry , quantum mechanics , chemistry , stereochemistry
Abstract The perturbation contributions to the correlation energy of the H 2 molecule are analyzed. This analysis is based on the computer solutions of several two‐electron equations in the Gaussian geminal basis set. The pair equations differ by the choice of the two‐electron interaction potential which may result from distinct infinite summations of correlation diagrams in Rayleigh–Schrödinger perturbation theory.