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Symmetry adapted perturbation theory for interatomic and intermolecular exchange interactions
Author(s) -
Klein Douglas J.
Publication year - 2009
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.560050729
Subject(s) - perturbation (astronomy) , rotation formalisms in three dimensions , perturbation theory (quantum mechanics) , møller–plesset perturbation theory , atom (system on chip) , intermolecular force , physics , poincaré–lindstedt method , chemistry , quantum mechanics , molecule , mathematics , geometry , computer science , embedded system
The Hirschfelder Silbey perturbation theory applicable near the separated atom limit is modified taking into account both the overall permutational or spin symmetry and the zero‐order local permutational symmetry applicable in the separated atom limit. The perturbation equations are developed in one step and the expressions for the perturbation energies in a second step. It is shown that there are a number of possible choices at each step, thus resulting in a great number of perturbation formalisms for the separated atom limit.