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New self‐consistent theory of atoms: Toward a unified theory of atoms and atomic aggregates
Author(s) -
Ogawa Tohru
Publication year - 1980
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.560180107
Subject(s) - eigenfunction , atomic orbital , wave function , atoms in molecules , atomic physics , quantum mechanics , physics , atomic theory , atom (system on chip) , molecule , eigenvalues and eigenvectors , computer science , embedded system , electron
A variational theory is proposed where the distance dependence of two‐center integrals is semianalytically given and the outer‐shell orbitals are eigenfunctions of the one‐particle Schrödinger equations. It is useful in the attempt of unifying the theory of atoms and atomic aggregates such as molecules, microclusters, crystals, etc., especially in the problems of predicting their stable structures. The purpose of this theory is not to derive lower ground‐state energies but to obtain some useful wave functions for the explanation of some tendencies of the atomic aggregates in the periodic table.