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A power series potential energy function with adjustable index

Teik-Cheng Lim. Journal of Mathematical Chemistry 50(5):1091-1099 (May 2012)

Abstract

A power-series potential energy function that is analogous to that of the Molski potential is proposed herein such that reductions to the Dunham and Simons-Parr-Finlan (SPF) potential functions are obtained by prescribing numerical values of 0 and 1 respectively to a type parameter. The type parameter takes the form of an index instead of a multiplier in the case of the Molski potential. Verification of the proposed potential function was performed by comparing it alongside the Dunham, SPF and Ogilvie potentials in being fitted to the RKR results of CO diatomic molecule. The proposed potential with the selection of central value to its type parameter is a geometric mean analogy to the Ogilvie potential’s arithmetic mean of the Dunham and SPF potential functions. Although prescription of any numerical value to the type parameter allows good curve fit within the range of RKR data, the extent of convergence is influenced by the choice of type parameter. Having shown the validity of the proposed potential, further studies is proposed in order to establish the comparative advantages of this potential with other power-series potential energy function.

Description

Journal of Mathematical Chemistry, Volume 50, Number 5 - SpringerLink

Links and resources

DOI:10.1007/s10910-011-9952-y
URL:http://dx.doi.org/10.1007/s10910-011-9952-y
BibTeX key:springerlink:10.1007/s10910-011-9952-y
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Cite this publication

A power series potential energy function with adjustable index

Teik-Cheng Lim. Journal of Mathematical Chemistry 50(5):1091-1099 (May 2012)