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