Quantum Monte Carlo Study of the Reactions of CH with Acrolein: Major and Minor Channels-Reference-Cited by-同舟云学术

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Quantum Monte Carlo Study of the Reactions of CH with Acrolein: Major and Minor Channels

Published:2016-05-12 Issue:20 Volume:120 Page:3602-3612
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Pakhira Srimanta¹²,Singh Ravi I.¹²,Olatunji-Ojo Olayinka¹²,Frenklach Michael¹²,Lester William A.¹²

Affiliation:

1. Chemical Sciences Division (CSD) and ⊥Environmental Energy Technologies Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, United States

2. Kenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, §Department of Mechanical Engineering, and ∥College of Chemistry, University of California, Berkeley, California 94720, United States

Funder

Basic Energy Sciences

Japan Society for the Promotion of Science

Office of Science

U.S. Army Corps of Engineers

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.5b11527

Reference39 articles.

1. A Quantum Monte Carlo Study of the Reactions of CH with Acrolein

2. Isomer Specific Product Detection in the Reaction of CH with Acrolein

3. Variational optimizations in the Rice–Ramsperger–Kassel–Marcus theory calculations for unimolecular dissociations with no reverse barrier

4. High pressure rate constants for unimolecular dissociation/free radical recombination: Determination of the quantum correction via quantum Monte Carlo path integration

5. RRKM reaction rate theory for transition states of any looseness

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