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Structural isomers and reactivity for Rh-6 and Rh-6(+)
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Harding, Dan J., Mackenzie, S. R. and Walsh, T. R. (2006) Structural isomers and reactivity for Rh-6 and Rh-6(+). Journal of Physical Chemistry B, Vol.110 (No.37). pp. 18272-18277. doi:10.1021/jp062603o ISSN 1520-6106.
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Official URL: http://dx.doi.org/10.1021/jp062603o
Abstract
The structure, energetics, and interconversion of isomers of Rh-6 and Rh-6(+) are studied by using density functional theory with Gaussian basis sets, using guess structures derived from basin-hopping simulations, and obtained by using the Sutton-Chen potential. A large range of spin multiplicities is considered for each isomer. Our calculations suggest two low-lying structures as possible structural isomers: a square bipyramid and a trigonal prism. The reactivity of these two candidate structural isomers with respect to adsorption of nitric oxide is studied via location of reaction transition states and calculation of reaction barriers. Similarities and differences with surface reaction studies are highlighted. These data provide powerful evidence that structural isomerism, and not different spin states, is responsible for the observed biexponential reaction kinetics.
Item Type: | Journal Article | ||||
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Subjects: | Q Science > QD Chemistry | ||||
Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry Faculty of Science, Engineering and Medicine > Science > Centre for Scientific Computing |
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Journal or Publication Title: | Journal of Physical Chemistry B | ||||
Publisher: | American Chemical Society | ||||
ISSN: | 1520-6106 | ||||
Official Date: | 21 September 2006 | ||||
Dates: |
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Volume: | Vol.110 | ||||
Number: | No.37 | ||||
Number of Pages: | 6 | ||||
Page Range: | pp. 18272-18277 | ||||
DOI: | 10.1021/jp062603o | ||||
Status: | Peer Reviewed | ||||
Publication Status: | Published | ||||
Access rights to Published version: | Restricted or Subscription Access |
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