New Stable and Fast Ring-Polymer Molecular Dynamics for Calculating Bimolecular Rate Coefficients with an Example of OH + CH<sub>4</sub>-Reference-Cited by-同舟云学术

New Stable and Fast Ring-Polymer Molecular Dynamics for Calculating Bimolecular Rate Coefficients with an Example of OH + CH₄

Published:2022-08-19 Issue:9 Volume:18 Page:5203-5212
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Gui Xiongfei¹,Fan Wenbin²,Sun Jiace³,Li Yongle¹^ORCID

Affiliation:

1. Department of Physics, International Center of Quantum and Molecular Structures, and Shanghai Frontiers Science Center of Quantum and Superconducting Matter States, Shanghai200444, China

2. Department of Chemistry, Fudan University, Shanghai200433, China

3. Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, California91125, United States

Funder

Science and Technology Commission of Shanghai Municipality

National Natural Science Foundation of China

Key Research Project of Zhejiang Laboratory

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.2c00522

Reference62 articles.

1. A new instrument for kinetics and branching ratio studies of gas phase collisional processes at very low temperatures

2. Ring-Polymer Molecular Dynamics: Quantum Effects in Chemical Dynamics from Classical Trajectories in an Extended Phase Space

3. Communication: Full dimensional quantum rate coefficients and kinetic isotope effects from ring polymer molecular dynamics for a seven-atom reaction OH + CH4 → CH3 + H2O

4. Kinetics of the reaction of hydroxyl radical with methane and with nine chlorine- and fluorine-substituted methanes. 1. Experimental results, comparisons, and applications

5. Rate constants for the reaction of hydroxyl + carbon monoxide, hydroxyl-d + carbon monoxide, and hydroxyl + methane as a function of temperature

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