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Biorthonormal basis sets and the interaction between one‐electron atoms
Author(s) -
Dahl Jens Peder
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.560140207
Subject(s) - basis (linear algebra) , diatomic molecule , electron , simple (philosophy) , quantum chemistry , stability (learning theory) , coupling (piping) , spin (aerodynamics) , quantum , interaction energy , physics , atomic physics , chemistry , theoretical physics , computational chemistry , molecule , quantum mechanics , materials science , mathematics , thermodynamics , computer science , geometry , philosophy , supramolecular chemistry , epistemology , machine learning , metallurgy
The properties of biorthonormal sets and their use in quantum chemistry are discussed. A theoretical description of the interaction between one‐electron atoms is presented. The description is based on a single orbital per electron but is otherwise complete. Structurally simple relations are derived for the energy of interaction, and theoretical justifications for the London equation and the diatomics‐in‐molecules method are presented. Some comments on the stability of spin‐coupling‐optimized methods are made.