Ring-polymer molecular dynamical calculations for the F + HCl → HF + Cl reaction on the ground 12A′ potential energy surface-Reference-Cited by-同舟云学术

Ring-polymer molecular dynamical calculations for the F + HCl → HF + Cl reaction on the ground 12A′ potential energy surface

Published:2016 Issue:47 Volume:18 Page:32031-32041
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Bai Mengna¹²³⁴,Lu Dandan¹²³⁴,Li Yongle⁵⁶⁷⁸⁴,Li Jun¹²³⁴

Affiliation:

1. School of Chemistry and Chemical Engineering

2. Chongqing University

3. Chongqing 401331

4. China

5. Department of Physics

6. International Center of Quantum and Molecular Structure, and Shanghai Key Laboratory of High Temperature Superconductors

7. Shanghai University

8. Shanghai 200444

Abstract

RPMD rate coefficients are consistent with exact QM calculations, indicating that a reliable potential energy surface is desirable to reproduce experiment.

Funder

National Natural Science Foundation of China

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2016/CP/C6CP03306G

Reference74 articles.

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