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Choice of Spin-Orbit Correction Terms in Gaussian Model Chemistries

Salter-Duke, B (2001). Choice of Spin-Orbit Correction Terms in Gaussian Model Chemistries. Journal of Computational Chemistry,22(13):1552-1556.

Document type: Journal Article
Citation counts: Scopus Citation Count Cited 3 times in Scopus Article | Citations

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Title Choice of Spin-Orbit Correction Terms in Gaussian Model Chemistries
Author Salter-Duke, B
Journal Name Journal of Computational Chemistry
Publication Date 2001
Volume Number 22
Issue Number 13
ISSN 0192-8651   (check CDU catalogue open catalogue search in new window)
Scopus ID 2-s2.0-0035478111
Start Page 1552
End Page 1556
Total Pages 5
Place of Publication New York
Publisher John Wiley & Sons Ltd
HERDC Category C1 - Journal Article (DEST)
Abstract Spin-orbit correction terms for use in Gaussian-2 theory and other model chemistries for third-row atoms and molecules are calculated by several methods with the objective of finding a reliable method that can be applied in a routine and economical manner in the spirit of Gaussian model chemistries. The results are evaluated for the test set of molecules and ions used in the original extension of Gaussian-2 theory to third-row atoms. Further results are presented for systems where Gaussian-2 results are reported in the literature without spin-orbit correction terms and for some larger molecules.
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Created: Fri, 12 Sep 2008, 08:35:25 CST by Administrator