Ab Initio Molecular Orbital Study of TiH2O and TiH3OH

dc.contributor.author Kudo, Takako
dc.contributor.author Gordon, Mark
dc.contributor.author Gordon, Mark
dc.contributor.department Chemistry
dc.date 2018-02-17T07:50:34.000
dc.date.accessioned 2020-06-30T01:19:24Z
dc.date.available 2020-06-30T01:19:24Z
dc.date.copyright Thu Jan 01 00:00:00 UTC 1998
dc.date.issued 1998-08-01
dc.description.abstract <p>Ab initio electronic structure calculations are reported for TiH2O and TiH3OH, the simplest prototypical molecules containing TiO and Ti−O bonds, respectively, with particular focus on the unimolecular decomposition mechanisms of TiH3OH and the isomerization of TiH2O. The equilibrium structures in the ground and lowest excited states and the potential energy surfaces for various unimolecular decomposition reactions are investigated, with the effects of electron correlation included. At the highest levels of theory (multiconfigurational wave functions augmented by second-order perturbation theory), singlet TiH2O is predicted to be the global minimum on its potential energy surface, and TiH3OH is predicted to be stable to unimolecular decomposition.</p>
dc.description.comments <p>Reprinted (adapted) with permission from <em>Journal of Physical Chemistry A</em> 102 (1998): 6967, doi:<a href="http://dx.doi.org/10.1021/jp9818176" target="_blank">10.1021/jp9818176</a>. Copyright 1998 American Chemical Society.</p>
dc.format.mimetype application/pdf
dc.identifier archive/lib.dr.iastate.edu/chem_pubs/336/
dc.identifier.articleid 1337
dc.identifier.contextkey 7923333
dc.identifier.s3bucket isulib-bepress-aws-west
dc.identifier.submissionpath chem_pubs/336
dc.identifier.uri https://dr.lib.iastate.edu/handle/20.500.12876/14786
dc.language.iso en
dc.source.bitstream archive/lib.dr.iastate.edu/chem_pubs/336/0-L_1998_Gordon_AbInitioMolecular.pdf|||Fri Jan 14 23:39:29 UTC 2022
dc.source.bitstream archive/lib.dr.iastate.edu/chem_pubs/336/1998_Gordon_AbInitioMolecular.pdf|||Fri Jan 14 23:39:31 UTC 2022
dc.source.uri 10.1021/jp9818176
dc.subject.disciplines Chemistry
dc.title Ab Initio Molecular Orbital Study of TiH2O and TiH3OH
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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