Localized Charge Distributions. I. General Theory, Energy Partitioning, and the Internal Rotation Barrier in Ethane

dc.contributor.author England, Walter
dc.contributor.author Gordon, Mark
dc.contributor.department Chemistry
dc.date 2018-02-17T07:31:46.000
dc.date.accessioned 2020-06-30T01:18:47Z
dc.date.available 2020-06-30T01:18:47Z
dc.date.copyright Fri Jan 01 00:00:00 UTC 1971
dc.date.issued 1971-09-01
dc.description.abstract <p>Energy-localized orbitals are used to define localized distributions of positive charge and an energy partitioning of ab initio molecular orbital wave functions in the localized representation is derived. This partitioning is specialized to the INDO approximation using results from Ruedenberg's theory of chemical bonding. An interpretation is given for the internal rotation barrier in ethane with particular emphasis on the effects of geometry optimization. It is found that the origin of the barrier can be ascribed to one-electron interference energy differences among vicinal hydrogens, and that these are related to hyperconjugate effects.</p>
dc.description.comments <p>Reprinted (adapted) with permission from <em>Journal of the American Chemical Society </em>93 (1971): 4649, doi:<a href="http://dx.doi.org/10.1021/ja00748a002" target="_blank">10.1021/ja00748a002</a>. Copyright 1971 American Chemical Society.</p>
dc.format.mimetype application/pdf
dc.identifier archive/lib.dr.iastate.edu/chem_pubs/257/
dc.identifier.articleid 1243
dc.identifier.contextkey 7913395
dc.identifier.s3bucket isulib-bepress-aws-west
dc.identifier.submissionpath chem_pubs/257
dc.identifier.uri https://dr.lib.iastate.edu/handle/20.500.12876/14699
dc.language.iso en
dc.source.bitstream archive/lib.dr.iastate.edu/chem_pubs/257/0-L_1971_Gordon_LocalizedChargeI.pdf|||Fri Jan 14 22:59:16 UTC 2022
dc.source.bitstream archive/lib.dr.iastate.edu/chem_pubs/257/L_1971_Gordon_LocalizedChargeI.pdf|||Fri Jan 14 22:59:18 UTC 2022
dc.source.uri 10.1021/ja00748a002
dc.subject.disciplines Chemistry
dc.subject.keywords Institute for Atomic Research
dc.title Localized Charge Distributions. I. General Theory, Energy Partitioning, and the Internal Rotation Barrier in Ethane
dc.type article
dc.type.genre article
dspace.entity.type Publication
relation.isAuthorOfPublication 1a5927c0-5a5f-440e-86e0-9da8dc6afda0
relation.isOrgUnitOfPublication 42864f6e-7a3d-4be3-8b5a-0ae3c3830a11
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