Toggle Main Menu Toggle Search

Open Access padlockePrints

The Newcastle University research output collection, currently available on ePrints, will shortly be moving to a new open repository platform, Figshare. To prepare for the data migration we have paused adding new content to ePrints, and will resume once the new repository is launched. During this time you will continue to have access to ePrints (but no new content will appear). We will share updates here when available.

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

Lookup NU author(s): Professor James DawsonORCiD

Downloads

Full text for this publication is not currently held within this repository. Alternative links are provided below where available.

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

Altmetrics

Altmetrics provided by Altmetric

Share