Relations between Varshni and Morse potential energy parameters

• Authors: Teik-Cheng Lim , Rajendra Udyavara
• Languages of publication: EN

Abstracts

EN

A set of relationships between the Morse and Varshni potential functions for describing covalent bondstretching energy has been developed by imposing equal force constant and equal energy integral. In view of the extensive adoption of Morse function in molecular force fields, this paper suggests two sets of parameter conversions from Varshni to Morse. The parameter conversion based on equal force constant is applicable for small change in bond length, while the parameter conversion based on equal energy integral is more applicable for significant bond-stretching. Plotted results reveal that the Varshni potential function is more suitable for describing hard bonds rather than soft bonds.

Keywords

EN

Morse; Varshni; potential energy; parameter conversion

Discipline

• 33.15.Dj: Interatomic distances and angles
• 33.15.Fm: Bond strengths, dissociation energies
• 34.20.Cf: Interatomic potentials and forces

• Publisher: De Gruyter Open
• Journal: Open Physics
• Year: 2009
• Volume: 7
• Issue: 1
• Pages: 193-197

Dates

published

1 - 3 - 2009

online

8 - 1 - 2009

Contributors

author

Teik-Cheng Lim

• School of Science & Technology, SIM University, Singapore, Singapore

author

Rajendra Udyavara

• ECE Department, Ngee Ann Polytechnic, Singapore, Singapore

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Identifiers

DOI

10.2478/s11534-008-0122-1