ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
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.
Additional Material:
4 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560100407
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