Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 108, Issue 41, Pages 8966-8972Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp048440q
Keywords
-
Ask authors/readers for more resources
A practical procedure of calculating quantum rate constants for polyatomic reactions presented previously has been extended in this paper to investigate the kinetic isotope effects (KIEs) for the following reactions: D + CH4, D + C2H6, D + C2D6, and D + CH3OH. The method involves treating the quantum dynamics explicitly for bonds being broken and formed with a potential energy surface obtained from ab initio calculations (MP2 for geometry optimizations and vibrational frequencies, CCSD(T) for points on reduced dimensionality surface). Rate constants are evaluated, and we find the existence of inverse and normal kinetic isotope effects among the listed reactions. Comparison with the available experimental measurements for the D + CH4 and D + CH3OH reactions confirms the inverse KIE found in the present calculations.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available