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.

Vibrational spectra and analytical potential energy functions of some electronic states of Na2

2017 ◽  
Vol 95 (3) ◽  
pp. 253-261
Author(s):  
Qunchao Fan ◽  
Zhixiang Fan ◽  
Weiguo Sun ◽  
Yi Zhang ◽  
Jia Fu
Keyword(s):  
Potential Energy ◽  
Vibrational Spectra ◽  
Electronic States ◽  
Potential Energy Function ◽  
Spectroscopic Constants ◽  
Energy Functions ◽  
Potential Energy Functions ◽  
Analytical Potential ◽  
Consistent Method ◽  
Vibrational Energies

The improved variational algebraic energy consistent method (VAECM) is suggested to study the vibrational spectra and analytical potential energy functions of six excited electronic states [Formula: see text], 21Δg, (5d)1Δg, (6d)1Δg, (7d)1Δg, and (8d)1Δg of Na2. The full vibrational energies, the vibrational spectroscopic constants, the force constants fn, and the expansion coefficients an of the potential are tabulated. The VAECM analytical potential energy function with adjustable parameter λ for each electronic state is determined. The full vibrational energies of each of these electronic states correctly converge to its dissociation energy and have no artificial barrier in all the calculation ranges. The VAECM analytical potentials excellently agree with the Rydberg–Klein–Rees potentials.

On the potential energy functions of the electronic states of CO2+

1999 ◽  
Vol 55 (3) ◽  
pp. 447-456 ◽  
Author(s):  
R. Polák ◽  
M. Hochlaf ◽  
M. Levinas ◽  
G. Chambaud ◽  
P. Rosmus
Keyword(s):  
Potential Energy ◽  
Electronic States ◽  
Energy Functions ◽  
Potential Energy Functions

A COMPARATIVE STUDY OF EMPIRICAL POTENTIAL ENERGY FUNCTIONS: APPLICATIONS TO SILICON MICROCLUSTERS

2004 ◽  
Vol 15 (03) ◽  
pp. 403-408 ◽  
Author(s):  
ŞAKIR ERKOÇ ◽  
KUNIO TAKAHASHI
Keyword(s):  
Potential Energy ◽  
Comparative Study ◽  
Linear Structure ◽  
Potential Functions ◽  
Energy Functions ◽  
Tetrahedral Structure ◽  
Potential Energy Functions ◽  
Empirical Potential ◽  
Triangular Structure

A comparative study has been performed for silicon microclusters, Si 3 and Si 4, considering fifteen different empirical potential energy functions. It has been found that only two of the empirical potential energy functions give linear structure more stable for Si 3, the remaining potential functions give triangular structure as more stable. In the case of Si 4 microclusters eight potential functions give open tetrahedral structure as more stable, two functions give perfect tetrahedral as more stable, three functions give square structure as more stable, and two functions give linear structure as more stable.

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