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Interconversion of diborane(4) isomersHighly correlated electronic structure computations using many-body perturbation theory and coupled-cluster gradient techniques are used to study the reaction pathway that links the two forms (C2u and D2d) of diborane(4). The results obtained indicate that a low-energy pathway exists for interconversion of the two low-lying isomers of diborane(4). The proposed mechanism consists of a single concerted but nonsynchronous rotation of the BH2 groups. The pathway first follows an idealized reaction coordinate which preserves C2 symmetry, but then bifurcates at a branch point, leading to two equivalent transition states which lack nontrivial elements of symmetry.
Document ID
19920067368
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
Authors
Stanton, John F.
(NASA Ames Research Center Moffett Field, CA, United States)
Gauss, Juergen
(NASA Ames Research Center Moffett Field, CA, United States)
Bartlett, Rodney J.
(Florida, University Gainesville, United States)
Helgaker, Trygve
(Oslo, University Norway)
Jorgensen, Poul
(NASA Ames Research Center Moffett Field, CA, United States)
Jensen, Hans J. A.
(Aarhus University Denmark)
Taylor, Peter R.
(Eloret Institute, Palo Alto; NASA, Ames Research Center Moffett Field, CA, United States)
Date Acquired
August 15, 2013
Publication Date
July 15, 1992
Publication Information
Publication: Journal of Chemical Physics
Volume: 97
Issue: 2 Ju
ISSN: 0021-9606
Subject Category
Atomic And Molecular Physics
Accession Number
92A49992
Funding Number(s)
CONTRACT_GRANT: AF-AFOSR-89-0207
CONTRACT_GRANT: NCC2-371
Distribution Limits
Public
Copyright
Other

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