On the determination of Lennard-Jones parameters for polyatomic molecules

Characterizing the key length and energy scales of intermolecular interactions, Lennard-Jones parameters, , collision diameter and well depth, are prerequisites for predicting transport properties and rate constants of chemical species in dilute gases. Due to anisotropy in molecular structures, Lenn...

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Bibliographic Details

Published in:	Physical chemistry chemical physics : PCCP Vol. 24; no. 17; p. 10147
Main Authors:	Mo, Huangrui, You, Xiaoqing, Luo, Kai Hong, Robertson, Struan H
Format:	Journal Article
Language:	English
Published:	England 04.05.2022
ISSN:	1463-9084, 1463-9084
Online Access:	Get more information
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