A global full-dimensional potential energy surface and quasiclassical trajectory study of the O(1D) + CH4 multichannel reaction
Author:
Affiliation:
1. State Key Laboratory of Molecular Reaction Dynamics and Center for Theoretical and Computational Chemistry
2. Dalian Institute of Chemical Physics
3. Chinese Academy of Sciences
4. Dalian
5. P. R. China 116023
Abstract
The QCT calculations based on an accurate global full-dimensional PES are capable of reproducing the experimental dynamic features for O(1D) + CH4.
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2015/CP/C5CP04278J
Reference48 articles.
1. State-Specific Correlation of Coincident Product Pairs in the F + CD 4 Reaction
2. A Reinterpretation of the Mechanism of the Simplest Reaction at an sp3-Hybridized Carbon Atom: H + CD4 → CD3 + HD
3. Do Vibrational Excitations of CHD 3 Preferentially Promote Reactivity Toward the Chlorine Atom?
4. CH Stretching Excitation in the Early Barrier F + CHD 3 Reaction Inhibits CH Bond Cleavage
5. Depression of reactivity by the collision energy in the single barrier H + CD4 -> HD + CD3 reaction
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