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Overlap‐matched atomic orbitals
Author(s) -
Cusachs Louis Chopin,
Trus Benes Louis,
Carroll Daniel G.,
Mcglynn Sean P.
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.560010647
Subject(s) - slater type orbital , atomic orbital , sto ng basis sets , linear combination of atomic orbitals , orbital overlap , basis set , cubic harmonic , complete active space , molecular orbital , molecular orbital theory , atomic physics , chemistry , representation (politics) , physics , computational chemistry , quantum mechanics , density functional theory , molecule , electron , politics , political science , law
Single Slater‐type orbitals can be determined which reproduce overlap integrals calculated using self‐consistent‐field atomic orbitals expressed in an extended basis set. Requirements and procedures for determining orbital parameters adequate for the chemically important range of internuclear distances are developed and applied to the more familiar elements. This method is applicable even in cases where no single exponential function is a generally good representation of the shape of the atomic orbital, such as the 3 d function for a transition metal ion.