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Tungsten hexahydride (WH6) - An equilibrium geometry far from octahedralAb initio all-electron quantum mechanical studies of the tungsten hexahydride molecule WH6 are reported. The results suggest that the ground state of WH6 molecule is a closed-shell triangular prism belonging to the C(3v) point group, with a set of three hydrogens stacked on top of another set of three hydrogens. The octahedral structure lies 130 kcal/mole above the C(3v) ground state, a remarkable result in inorganic chemistry. Another C(3v) structure, with one set of three hydrogens staggered with respect to the other set, is energetically nearby.
Document ID
19930038221
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
External Source(s)
Authors
Shen, Mingzuo
(NASA Ames Research Center Moffett Field, CA, United States)
Schaefer, Henry F., III
(Georgia Univ. Athens, United States)
Partridge, Harry
(NASA Ames Research Center Moffett Field, CA, United States)
Date Acquired
August 16, 2013
Publication Date
January 1, 1993
Publication Information
Publication: Journal of Chemical Physics
Volume: 98
Issue: 1
ISSN: 0021-9606
Subject Category
Atomic And Molecular Physics
Accession Number
93A22218
Funding Number(s)
CONTRACT_GRANT: NSF CHE-87-18469
Distribution Limits
Public
Copyright
Other

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