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Journal article

Structural isomers and reactivity for Rh6 and Rh6+.

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 str...

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Publication status:
Published

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Publisher copy:
10.1021/jp062603o

Authors


More by this author
Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Physical & Theoretical Chem
Role:
Author
Journal:
journal of physical chemistry. B More from this journal
Volume:
110
Issue:
37
Pages:
18272-18277
Publication date:
2006-09-01
DOI:
EISSN:
1520-5207
ISSN:
1520-6106
Language:
English
Pubs id:
pubs:58985
UUID:
uuid:fb41fb86-ceab-4b2b-bfe8-d13bbd9ebec3
Local pid:
pubs:58985
Source identifiers:
58985
Deposit date:
2012-12-19

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