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Invariant atomic orbitals by radial moment analysis of accurate molecular orbitals
Author(s) -
Cusachs Louis Chopin,
Aldrich Haven Scott
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.560060624
Subject(s) - linear combination of atomic orbitals , molecular orbital theory , slater type orbital , basis set , cubic harmonic , molecular orbital , sto ng basis sets , localized molecular orbitals , valence bond theory , atomic orbital , natural bond orbital , atomic physics , chemistry , molecular orbital diagram , physics , computational chemistry , quantum mechanics , molecule , density functional theory , electron
Radial moment analysis of accurate molecular orbitals in extended Slater basis sets reveals approximately invariant atomic orbitals. These atomic orbitals are very similar to the solutions of the Hartree‐Fock equations for the free atoms, but small, and possibly significant, regular differences are found. These atomic orbitals provide a suitable standard set of atomic orbitals for semiempirical molecular calculations, and provide theoretical support for the concept of atomic orbitals in molecules. Orbitals for first‐ and second‐row elements and hydrogen are presented. Hydrogen is unique in showing an appreciable variation depending on the atom to which it is bonded.