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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