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High orders corrections to the Van der, Waals–London forces. I. A model problem: Two interacting hydrogen molecules is the minimal basis set
Author(s) -
Malrieu J. P.
Publication year - 1971
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.560050407
Subject(s) - van der waals force , intermolecular force , van der waals surface , perturbation (astronomy) , perturbation theory (quantum mechanics) , basis set , ring (chemistry) , series (stratigraphy) , van der waals radius , molecule , physics , basis (linear algebra) , van der waals strain , chemistry , quantum mechanics , mathematical physics , mathematics , geometry , paleontology , organic chemistry , biology
Abstract The classical intermolecular Rayleigh‐Schrödinger perturbation expansion is used with a finite basis of simple products of single determinants. For two hydrogen molecules with a minimal basis set, one shows that the ring and ladder diagrams dominate the perturbation series. The contributions of the purely intermolecular convex and concave ring diagrams are summed at all orders. The mixed ladder‐ring diagrams are also included. The series converges if the norm of the first order perturbed wave function is smaller than ½. The summation multiplies the Van der Waals–London forces by an explicit factor.