Universal scaling of potential energy functions describing intermolecular interactions. I. Foundations and scalable forms of new generalized Mie, Lennard-Jones, Morse, and Buckingham exponential-6 potentials

2014 ◽  
Vol 141 (6) ◽  
pp. 064117 ◽  
Author(s):  
Sotiris S. Xantheas ◽  
Jasper C. Werhahn
Keyword(s):  
Potential Energy ◽  
Intermolecular Interactions ◽  
Energy Functions ◽  
Potential Energy Functions ◽  
Universal Scaling ◽  
Lennard Jones

scholarly journals A Comparative Study of Potential Energy Curves Analytical Representations for CO, N2, P2, and ScF in Their Ground Electronic States

2021 ◽  
pp. 2536-2542
Author(s):  
Nmareq Khalid Rasheed ◽  
Adil Nameh Ayaash
Keyword(s):  
Comparative Analysis ◽  
Potential Energy ◽  
Comparative Study ◽  
Electronic States ◽  
Mathematical Representation ◽  
Energy Functions ◽  
Potential Energy Functions ◽  
Lennard Jones ◽  
Study Case ◽  
Electronic Ground

     In this study, a detailed comparative analysis of four different potential energy functions is elaborated. These potential energy functions namely are Morse, Deng-Fan, Varshni, and Lennard-Jones. Furthermore, a mathematical representation for long-range region is elucidated. As a study case, four diatomic molecules (CO, N2, P2, and ScF) in their electronic ground states were chosen. Subsequently, the corresponding dissociation energy as well as some spectroscopic parameters were calculated accordingly.

Potential energy functions for the ground state surfaces of SO2 and S2O

1985 ◽  
Vol 56 (4) ◽  
pp. 839-851 ◽  
Author(s):  
J.N. Murrell ◽  
W. Craven ◽  
M. Vincent ◽  
Z.H. Zhu
Keyword(s):  
Potential Energy ◽  
Ground State ◽  
Energy Functions ◽  
Potential Energy Functions
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