On the determination of Lennard-Jones parameters for polyatomic molecules-Reference-Cited by-同舟云学术

On the determination of Lennard-Jones parameters for polyatomic molecules

Published:2022 Issue:17 Volume:24 Page:10147-10159
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Mo Huangrui¹²³^ORCID,You Xiaoqing¹²^ORCID,Luo Kai Hong⁴^ORCID,Robertson Struan H.⁵

Affiliation:

1. Center for Combustion Energy, Tsinghua University, Beijing 100084, China

2. Key Laboratory for Thermal Science and Power Engineering of the Ministry of Education, Tsinghua University, Beijing 100084, China

3. State Key Laboratory of High Temperature Gas Dynamics, Institute of Mechanics, Chinese Academy of Sciences, Beijing 100190, China

4. Department of Mechanical Engineering, University College London, Torrington Place, London WC1E 7JE, UK

5. Dassault Systèmes, BIOVIA, 334, Cambridge Science Park, Cambridge CB4 0WN, UK

Abstract

A new route to determining Lennard-Jones parameters of polyatomic molecules by introducing efficient iterative searching on PES and a new statistical averaging rule.

Funder

National Natural Science Foundation of China

Engineering and Physical Sciences Research Council

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2022/CP/D2CP00065B

Reference64 articles.

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