Experimental and theoretical angular and translational energy distributions for the reaction CN+D2→DCN+D

Jeng Han Wang, Kopin Liu, George C Schatz, Marc Ter Horst

Research output: Contribution to journalArticle

32 Citations (Scopus)

Abstract

This paper presents new measurements of angular and translational energy distributions for the title reaction at a reagent kinetic energy of 5.8 kcal/mol, and compares them with the corresponding results from quasiclassical trajectory calculations based on an accurate global potential energy surface. The comparison of theory and experiment is generally good; however, the minor deviations that we find provide valuable information concerning errors in the potential energy surface. Both experiment and theory indicate that CN+D2 is a simple abstraction reaction, with predominantly backward-scattered angular distributions and about 37% of the available energy ending up in product translation. Strong dependence of the calculated angular and translational energy distributions on reagent kinetic energy is noted.

Original languageEnglish
Pages (from-to)7869-7875
Number of pages7
JournalJournal of Chemical Physics
Volume107
Issue number19
Publication statusPublished - Nov 15 1997

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Potential energy surfaces
Kinetic energy
reagents
energy distribution
kinetic energy
potential energy
Angular distribution
angular distribution
Experiments
Trajectories
trajectories
deviation
products
energy

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Experimental and theoretical angular and translational energy distributions for the reaction CN+D2→DCN+D. / Wang, Jeng Han; Liu, Kopin; Schatz, George C; Ter Horst, Marc.

In: Journal of Chemical Physics, Vol. 107, No. 19, 15.11.1997, p. 7869-7875.

Research output: Contribution to journalArticle

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