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Maximum and minimum overlap, localized, and hybrid orbitals for atoms and molecules by means of orthonormality‐constrained variation
Author(s) -
Morikawa Tetsuo,
I'haya Y. J.
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.560130205
Subject(s) - orthonormality , eigenvalues and eigenvectors , atomic orbital , eigenfunction , coupling (piping) , orthonormal basis , simple (philosophy) , quantum mechanics , physics , mathematics , chemistry , computational chemistry , materials science , philosophy , epistemology , metallurgy , electron
It is shown that application of the orthonormality‐constrained variation method to the absolute squares of three kinds of overlap integrals leads to eigenvalue equations and of which the eigenvectors belonging to maximum (minimum) eigenvalues are the maximum (minimum) overlap, localized, and hybrid orbitals. In the eigenvalue equations, coupling operators similar to those used in SCF theory are found to occur. Connection of the maximum orbitals to a many‐shell model, a simple MO theory, and Löwdin's orthonormalization is also discussed.