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Nonperfect synchronization of bond-forming and bond-rupturing processes in the reaction Ḣ + H2 → H2 + Ḣ

✍ Scribed by A. K. Chandra; V. Sreedhara Rao

Publisher
John Wiley and Sons
Year
1996
Tongue
English
Weight
597 KB
Volume
58
Category
Article
ISSN
0020-7608

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✦ Synopsis

The simplest prototypical hydrogen transfer reaction, i.e., H + H, + H, + 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. 0 1996

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