New Stress Test for Ring Polymer Molecular Dynamics: Rate Coefficients of the O(3P) + HCl Reaction and Comparison with Quantum Mechanical and Quasiclassical Trajectory Results-Reference-Cited by-同舟云学术

New Stress Test for Ring Polymer Molecular Dynamics: Rate Coefficients of the O(3P) + HCl Reaction and Comparison with Quantum Mechanical and Quasiclassical Trajectory Results

Published:2019-08-28 Issue:37 Volume:123 Page:7920-7931
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Menéndez M.¹^ORCID,Jambrina P. G.²^ORCID,Zanchet A.¹,Verdasco E.¹,Suleimanov Y. V.³⁴^ORCID,Aoiz F. J.¹^ORCID

Affiliation:

1. Departamento de Química Física I, Facultad de Ciencias Químicas, Universidad Complutense de Madrid, 28040 Madrid, Spain

2. Departamento de Química Física, Facultad de Ciencias Químicas, Universidad de Salamanca, 37008 Salamanca, Spain

3. Computation-based Science and Technology Research Center, Cyprus Institute, 20 Kavafi Strasse, Nicosia 2121, Cyprus

4. Department of Chemical Engineering, Massachusetts Institute of Technology, 77 Massachusetts Avenue, Cambridge, Massachusetts 02139, United States

Funder

European Regional Development Fund

Ministerio de Econom?a y Competitividad

Research Promotion Foundation, Republic of Cyprus

Salamanca Foundation City of Culture and Knowledge

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.9b06695

Reference60 articles.

1. Quantum statistics and classical mechanics: Real time correlation functions from ring polymer molecular dynamics

2. Exploiting the isomorphism between quantum theory and classical statistical mechanics of polyatomic fluids

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

4. Boltzmann-conserving classical dynamics in quantum time-correlation functions: “Matsubara dynamics”

5. Communication: Relation of centroid molecular dynamics and ring-polymer molecular dynamics to exact quantum dynamics

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