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Tunneling of three borons in a $B_{12}$ cluster

Satpati, Priyadarshi and Sebastian, KL (2007) Tunneling of three borons in a $B_{12}$ cluster. In: Journal of Molecular Structure: THEOCHEM, 823 (1-3). pp. 74-77.

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We report a theoretical investigation on a $B_{12}$ cluster, which can exhibit a through ring umbrella inversion. Our calculations show that a part of the molecule consisting of a three membered boron ring can invert through the rest, viz., a nine membered boron ring. Using a simple model we calculate the double well potential for the motion. The barrier for inversion is found to be 4.31 kcal/mol. The vibrational levels and tunneling splitting are calculated using this potential. We find that the vibrational excitation to the v = 17 level will cause large amplitude “inversion oscillation” of the molecule. After including the tunneling effect, inversion rate at 298 K is calculated using transition state theory and is found to be $1.17 X 10^{10}/s$.

Item Type: Journal Article
Publication: Journal of Molecular Structure: THEOCHEM
Publisher: Elsevier B.V.
Additional Information: Copyright of this article belongs to Elsevier B.V.
Keywords: B12 cluster;Tunneling;Transition state theory
Department/Centre: Division of Chemical Sciences > Inorganic & Physical Chemistry
Date Deposited: 29 Feb 2008
Last Modified: 19 Sep 2010 04:42
URI: http://eprints.iisc.ac.in/id/eprint/13146

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