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The simulated ab initio molecular orbital technique. VI. Open‐shell radicals in the spin restricted formalism
Author(s) -
Collins Michael P. S.,
Duke Brian J.,
Eilers James E.,
O'Leary Brian
Publication year - 1976
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.560100407
Subject(s) - open shell , ab initio , formalism (music) , wave function , radical , shell (structure) , fragment molecular orbital , molecular orbital , chemistry , computational chemistry , molecular physics , atomic physics , molecule , physics , quantum mechanics , materials science , art , musical , organic chemistry , composite material , visual arts
The simulated ab initio molecular orbital ( SAMO ) method previously applied to RHF closed‐shell and UHF open‐shell situations has been applied to open‐shell radicals, such as the butyl radical and the pentyl radical, within the RHF open‐shell framework. The open‐shell Hartree–Fock theory is developed such that a rapidly convergent iterative method for evaluating the SAMO wave‐function can be employed. Results closely parallel those for the same systems using the UHF method and are of comparable accuracy to SAMO closed‐shell results.