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New efficient numerical method for solving pair correlation equations for diatomic molecules
Author(s) -
Adamowicz Ludwik,
Bartlett Rodney J.
Publication year - 1984
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.560260206
Subject(s) - diatomic molecule , representation (politics) , coulomb , correlation function (quantum field theory) , electronic correlation , function (biology) , molecule , physics , statistical physics , electron , mathematics , computational chemistry , chemistry , quantum mechanics , evolutionary biology , politics , political science , dielectric , law , biology
A new method for solving correlation pair equations for diatomics is presented and followed by numerical results for the H 2 and LiH molecules. The essential feature of the new approach is a numerical representation of both basis two‐electron functions and Coulomb and exchange potentials in pair equations. It is shown that this significantly simplifies the pair function optimization procedure.