Fast Computation of Analytical Second Derivatives with Effective Core Potentials: Application to Si8C12, Ge8C12, and Sn8C12

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dc.contributor.author Bode, Brett
dc.contributor.author Gordon, Mark
dc.contributor.department Department of Chemistry
dc.date 2018-02-17T07:57:51.000
dc.date.accessioned 2020-06-30T01:19:56Z
dc.date.available 2020-06-30T01:19:56Z
dc.date.copyright Fri Jan 01 00:00:00 UTC 1999
dc.date.issued 1999-11-01
dc.description.abstract <p>An improved method is described for the computation of integrals involving effective core potentials. The improved method provides better scalability to higher angular momenta as well as improved speed. The new method is also applied to the determination of the minimum energy structures of Si8C12, Ge8C12, and Sn8C12, main group analogs of the Ti8C12compounds (known as metcars). Relative energies, geometries, and vibrational frequencies are reported for several novel structures.</p>
dc.description.comments <p>The following article appeared in <em>Journal of Chemical Physics</em> 111 (1999): 8778, and may be found at doi:<a href="http://dx.doi.org/10.1063/1.480225" target="_blank">10.1063/1.480225</a>.</p>
dc.format.mimetype application/pdf
dc.identifier archive/lib.dr.iastate.edu/chem_pubs/408/
dc.identifier.articleid 1367
dc.identifier.contextkey 7925446
dc.identifier.s3bucket isulib-bepress-aws-west
dc.identifier.submissionpath chem_pubs/408
dc.identifier.uri https://dr.lib.iastate.edu/handle/20.500.12876/14863
dc.language.iso en
dc.source.bitstream archive/lib.dr.iastate.edu/chem_pubs/408/1999_Gordon_FastComputation.pdf|||Sat Jan 15 00:08:49 UTC 2022
dc.source.uri 10.1063/1.480225
dc.subject.disciplines Chemistry
dc.subject.keywords Elemental semiconductors
dc.subject.keywords Germanium
dc.title Fast Computation of Analytical Second Derivatives with Effective Core Potentials: Application to Si8C12, Ge8C12, and Sn8C12
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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