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Nonperfect synchronization of bond‐forming and bond‐rupturing processes in the reaction Ḣ + H 2 → H 2 + Ḣ
Author(s) -
Chandra A. K.,
Rao V. Sreedhara
Publication year - 1996
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1996)58:1<57::aid-qua7>3.0.co;2-x
Subject(s) - chemistry , valence bond theory , bond cleavage , bond order , single bond , generalized valence bond , hydrogen atom , formalism (music) , computational chemistry , ab initio , bond length , chemical physics , crystallography , molecule , catalysis , crystal structure , molecular orbital , organic chemistry , art , musical , alkyl , visual arts
The simplest prototypical hydrogen transfer reaction, i.e., Ḣ+ H 2 → H 2 + Ḣ, 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. © 1996 John Wiley & Sons, Inc.