The Dimerization of TiH4

dc.contributor.author Webb, Simon
dc.contributor.author Gordon, Mark
dc.contributor.author Gordon, Mark
dc.contributor.department Chemistry
dc.date 2018-02-17T07:43:35.000
dc.date.accessioned 2020-06-30T01:18:56Z
dc.date.available 2020-06-30T01:18:56Z
dc.date.copyright Sun Jan 01 00:00:00 UTC 1995
dc.date.issued 1995-07-01
dc.description.abstract <p>Ab initio electronic structure calculations using a triple-' plus polarization basis set, second-order perturbation theory, and coupled cluster theory show the dimerization of Ti& to be kinetically and thermodynamically very favorable. Six minima have been found on the potential energy surface of ThH8 : two with double hydrogen bridges and four with triple hydrogen bridges. This potential energy surface is very flat suggesting rapid interconversion between these isomers is possible. The large thermodynamic driving force for dimerization (up to -46.1 kcal/mol on the classical surface) is attributed to both electrostatic effects and the electron deficiency of titanium.</p>
dc.description.comments <p>Reprinted (adapted) with permission from <em>Journal of the American Chemical Society </em>117 (1995): 7195, doi:<a href="http://dx.doi.org/10.1021/ja00132a020" target="_blank">10.1021/ja00132a020</a>. Copyright 1995 American Chemical Society</p>
dc.format.mimetype application/pdf
dc.identifier archive/lib.dr.iastate.edu/chem_pubs/276/
dc.identifier.articleid 1281
dc.identifier.contextkey 7919980
dc.identifier.s3bucket isulib-bepress-aws-west
dc.identifier.submissionpath chem_pubs/276
dc.identifier.uri https://dr.lib.iastate.edu/handle/20.500.12876/14719
dc.language.iso en
dc.source.bitstream archive/lib.dr.iastate.edu/chem_pubs/276/0-L_1995_Gordon_DimerizationTiH4.pdf|||Fri Jan 14 23:07:34 UTC 2022
dc.source.bitstream archive/lib.dr.iastate.edu/chem_pubs/276/1995_Gordon_DimerizationTiH4.pdf|||Fri Jan 14 23:07:35 UTC 2022
dc.source.uri 10.1021/ja00132a020
dc.subject.disciplines Chemistry
dc.title The Dimerization of TiH4
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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