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A convenient and accurate wide-range parameter relationship between Buckingham and Morse potential energy functions

Lookup NU author(s): Dr James DawsonORCiD

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Abstract

© 2017 Informa UK Limited, trading as Taylor & Francis Group.This study explores the close-range, short-range and long-range relationships between the parameters of the Morse and Buckingham potential energy functions. The results show that the close-range and short-range relationships are valid for bond compression and for very small changes in bond length, respectively, while the long-range relationship is valid for bond stretching. A wide-range relationship is proposed to combine the comparative advantages of the close-range, short-range and long-range parameter relationships. The wide-range relationship is useful for replacing the close-range, short-range and long-range parameter relationships, thereby preventing the undesired effects of potential energy jumps resulting from functional switching between the close-range, short-range and long-range interaction energies.

Publication metadata

Author(s): Lim T-C, Dawson JA

Publication type: Article

Publication status: Published

Journal: Molecular Physics

Year: 2018

Volume: 116

Issue: 9

Pages: 1127-1132

Online publication date: 05/12/2017

Acceptance date: 14/11/2017

ISSN (print): 0026-8976

ISSN (electronic): 1362-3028

Publisher: Taylor and Francis Ltd.

URL: https://doi.org/10.1080/00268976.2017.1407003

DOI: 10.1080/00268976.2017.1407003

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