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Bond Functions in SCF Calculations on Molecules Containing Second-row Atoms

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avondale-bepress.context-key25962893
avondale-bepress.submission-pathsci_math_papers/149
avondale.facultyScience
avondale.reporting.isPeerReviewedPeer Reviewed
avondale.reporting.versionPublished Version
dc.contributor.authorMagnusson, Eric A.
dc.contributor.authorCarlsen, N R.
dc.contributor.authorBurton, P G.
dc.date.accessioned2023-11-01T00:34:17Z
dc.date.available2023-11-01T00:34:17Z
dc.date.issued1976-12-01
dc.date.submitted2021-11-18T18:24:20Z
dc.description.abstract<p>Basis set expansion in molecules containing second-row atoms by inclusion of s and p-type gaussian functions centred on the bond axes is shown to be efficient and is compared with the addition of d-orbitals to the basis set, in the test molecule S02. Calculations on S02 and other molecules at MBS and double-zeta level have been carried out with wave-function polarization introduced by bond functions at various locations in the molecule. Some simple rules for basis set enhancement by this method are presented. © 1976 Taylor & Francis Group, LLC.</p>
dc.identifier.citation<p>Burton, P. G., Carlsen, N. R., & Magnusson, E. A. (1976). Bond functions in SCF calculations on molecules containing second-row atoms. <em>Molecular Physics, 32</em>(6), 1687-1694. doi: <a href="https://doi.org/10.1080/00268977600103001">10.1080/00268977600103001</a></p>
dc.identifier.doihttps://doi.org/10.1080/00268977600103001
dc.identifier.issn0026-8976
dc.identifier.urihttps://research.avondale.edu.au/handle/1897/25962893
dc.language.isoen_us
dc.relation.ispartofMolecular Physics
dc.rights<p>Due to copyright restrictions this article is unavailable for download.</p>
dc.subjectmolecules
dc.subjectphysics
dc.titleBond Functions in SCF Calculations on Molecules Containing Second-row Atoms
dc.typeJournal Article

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