Dynamical stereochemistry of the hydrogen exchange reaction: A computational study

I. Schechter*, R. D. Levine

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

33 Scopus citations

Abstract

The barrier for the hydrogen exchange reaction increases with the bend angle of H3. The implications for the dynamics of the reaction are explored on two levels. The static one uses the concept of a relaxed potential. This provides for a convenient, yet realistic representation. Itallows for the response of the molecule to the approaching atom. Among features made very evident by the relaxed potential is the possibility that hotH atoms can react by insertion. It also shows the widening of the cone of acceptance upon reagent vibrational excitation. On the dynamical level, classical trajectory computations are used to illustrate the dependence of the reactivity on the angle of attack and on the translational and vibrational excitation of the reagents. Detailed product distributions are generally not sensitive to the attack angle. An exception is the HD/H2 branching ratio in H + HD reactive collisions.

Original languageEnglish
Pages (from-to)1023-1045
Number of pages23
JournalInternational Journal of Chemical Kinetics
Volume18
Issue number9
DOIs
StatePublished - Sep 1986
Externally publishedYes

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