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Nonperfect synchronization of bond-forming and bond-rupturing processes in the reaction $ H + H_2\longrightarrow H_2 + H $

Chandra, AK and Rao, Sreedhara V (1996) Nonperfect synchronization of bond-forming and bond-rupturing processes in the reaction $ H + H_2\longrightarrow H_2 + H $. In: International Journal of Quantum Chemistry, 58 (1). pp. 57-65.

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Abstract

The simplest prototypical hydrogen transfer reaction, i.e., $ H + H_2\longrightarrow H_2 + H $ , is studied by the quantum mechanical ab initio methods. Results reveal that during this reaction free valence which almost equals the square of the spin density develops on the migrating hydrogen atom. Bond orders are calculated using Mayer's formalism. Both the variations of bond orders and bond lengths along the reaction path are examined. Our analysis reveals that the bond formation and bond cleavage processes in this reaction are not perfectly synchronous. The bond cleavage process is slightly more advanced on the reaction path.

Item Type: Journal Article
Additional Information: The copyright belongs to John Wiley & Sons, Inc.
Keywords: hydrogen transfer reaction;mayers formalism;bond cleavage processes
Department/Centre: Division of Chemical Sciences > Inorganic & Physical Chemistry
Date Deposited: 28 Sep 2005
Last Modified: 27 Aug 2008 11:29
URI: http://eprints.iisc.ernet.in/id/eprint/3734

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