Dynamic Reaction Path Study of SiH4 + H- → SiH5- and the Berry Pseudorotation Mechanism

dc.contributor.author Taketsugu, Tetsuya
dc.contributor.author Gordon, Mark
dc.contributor.author Gordon, Mark
dc.contributor.department Chemistry
dc.date 2018-02-17T07:44:04.000
dc.date.accessioned 2020-06-30T01:18:54Z
dc.date.available 2020-06-30T01:18:54Z
dc.date.copyright Sun Jan 01 00:00:00 UTC 1995
dc.date.issued 1995-10-01
dc.description.abstract <p>Recently, we proposed a dynamic reaction path (DRP) analysis with vibration mapping and examined symmetry-conserved processes in the reaction SilL + H- - SiHs- (side and front attack). A key feature of this study was an analysis of the Berry pseudorotation mechanism in SiH5- from the viewpoint of vibrationvibration interactions. In the present study, we extend this methodology to deal with symmetry-relaxed attack by using a function that estimates the distance between any geometry and a reference geometry in configuration space, in order to examine the relation between the incident path of H- and the pseudorotation. When approaching SilL from the side or back, the H- changes its path toward front attack, due to the high energy requirements for the side and back attack paths, resulting in a vibrationally active SiH5- with accompanying Berry pseudorotation. On the other hand, in a frontal or nearly frontal attack, SiH5- seems stable with no pseudorotation.</p>
dc.description.comments <p>Reprinted (adapted) with permission from <em>Journal of Physical Chemistry</em> 99 (1995): 14597, doi:<a href="http://dx.doi.org/10.1021/j100040a005">10.1021/j100040a005</a>. Copyright 1995 American Chemical Society</p>
dc.format.mimetype application/pdf
dc.identifier archive/lib.dr.iastate.edu/chem_pubs/272/
dc.identifier.articleid 1285
dc.identifier.contextkey 7920294
dc.identifier.s3bucket isulib-bepress-aws-west
dc.identifier.submissionpath chem_pubs/272
dc.identifier.uri https://dr.lib.iastate.edu/handle/20.500.12876/14715
dc.language.iso en
dc.source.bitstream archive/lib.dr.iastate.edu/chem_pubs/272/0-L_1995_Gordon_DynamicPath.pdf|||Fri Jan 14 23:06:41 UTC 2022
dc.source.bitstream archive/lib.dr.iastate.edu/chem_pubs/272/1995_Gordon_DynamicPath.pdf|||Fri Jan 14 23:06:42 UTC 2022
dc.source.uri 10.1021/j100040a005
dc.subject.disciplines Chemistry
dc.title Dynamic Reaction Path Study of SiH4 + H- → SiH5- and the Berry Pseudorotation Mechanism
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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