Critical analysis of the series expansion of the potential energy function of CO2

1975 ◽  
Vol 57 (3) ◽  
pp. 464-479 ◽  
Author(s):  
I. Jobard ◽  
A. Chédin
Keyword(s):  
Potential Energy ◽  
Series Expansion ◽  
Energy Function ◽  
Critical Analysis ◽  
Potential Energy Function

Extraction of Dunham Coefficients from Murrell-Sorbie Parameters

2008 ◽  
Vol 63 (1-2) ◽  
pp. 1-6 ◽  
Author(s):  
Teik-Cheng Lim
Keyword(s):  
Potential Energy ◽  
Bond Length ◽  
Potential Function ◽  
Series Expansion ◽  
Taylor Series ◽  
Energy Function ◽  
Taylor Series Expansion ◽  
Potential Energy Function ◽  
Reliable Data ◽  
Equilibrium Bond Length

A set of relationships between parameters of the Dunham and Murrell-Sorbie potential energy function is developed. By employing Taylor series expansion and comparison of terms arranged in increasing order of bond length, a set of Dunham coefficients is obtained as functions of Murrell- Sorbie parameters. The conversion functions reveal the importance of factorials in extracting Dunham coefficients from Murrell-Sorbie parameters. Plots of both functions, based on parameters of the latter, reveal good correlation near the equilibrium bond length for a group of diatomic molecules. Potential function relations, such as that shown in this paper, are useful when the preferred/reliable data is based on a potential function different from that adopted in available computational software.

Ab initio potential energy function for the dynamics of the fluoronium ion

1993 ◽  
Vol 47 (5) ◽  
pp. 335-373 ◽  
Author(s):  
F. A. Gianturco ◽  
E. Buonomo ◽  
E. Semprini ◽  
F. Stefani ◽  
Amadeo Palma
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Energy Function ◽  
Potential Energy Function
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