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The exact one‐electron model of molecular structure
Author(s) -
Hunter Geoffrey
Publication year - 1986
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.560290209
Subject(s) - wave function , electron , schrödinger equation , amplitude , ionic bonding , valence electron , physics , factorization , quantum mechanics , electron localization function , atomic physics , chemistry , mathematics , ion , algorithm
The Schrödinger equation satisfied by the electron density is derived without approximation from the theory of marginal and conditional amplitudes. The equation arises from a factorization of the total N ‐electron wavefunction defined by the normalization appropriate to a conditional amplitude. This Schrödinger equation is an exact dynamical model for computing effective one‐electron potentials from known N ‐electron wavefunctions. Results are presented for several small molecules. They display the shell structure of atoms, and the valence structure of both ionic and covalent molecules.