Relations between electronegativity and potential energy in the alkali metal molecules

1968 ◽  
Vol 46 (22) ◽  
pp. 2563-2565 ◽  
Author(s):  
S. Szöke ◽  
E. Baitz
Keyword(s):  
Alkali Metal ◽  
Potential Energy ◽  
Energy Function ◽  
Diatomic Molecules ◽  
Potential Energy Function ◽  
Spectroscopic Constants ◽  
Chemical Physics ◽  
Energy Functions ◽  
Spectroscopic Parameters ◽  
Potential Energy Functions

Potential energy functions can be constructed by the aid of parameters other than spectroscopic constants to render the possibility of linking different areas in chemical physics. By using a formula connecting force constants of diatomic molecules and bonds in polyatomics, a potential energy function can be obtained by replacing some of the spectroscopic parameters by expressions based on the use of electronegativities.

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.

KLEIN–DUNHAM POTENTIAL ENERGY FUNCTIONS IN SIMPLIFIED ANALYTICAL FORM

1960 ◽  
Vol 38 (2) ◽  
pp. 217-230 ◽  
Author(s):  
W. R. Jarmain
Keyword(s):  
Potential Energy ◽  
Equivalent Form ◽  
Analytical Form ◽  
Spectroscopic Constants ◽  
Dissociation Limit ◽  
Energy Functions ◽  
Potential Energy Functions ◽  
Small Correction ◽  
Correction Terms ◽  
Surprising Discovery

A simple formula, based originally on the work of Klein and Rees, is developed for calculating potential energy curves, except near the dissociation limit, for electronic states of diatomic molecules. Classical turning points r1,2 are given as functions of vibrational quantum number (V ≡ ν + 1/2), with coefficients depending on observed spectroscopic constants, in the form[Formula: see text]where[Formula: see text]For most states convergence is rapid, but as a rule more so for heavy molecules than for light molecules. Assuming it to be close to the 'true' potential, such a representation affords a convenient means of assessing the accuracy of the Morse or other empirical potential function. Morse curves have also been fitted by least squares to Klein–Rees turning points.Term-by-term comparison between the inverted Dunham series and an equivalent form of the above has led to the surprising discovery that if Dunham's small correction terms are neglected, Klein and Dunham potentials are mathematically identical. This is contrary to the generally held belief that the two should be used in mutually exclusive regions. In the present form these series exhibit better behavior over a wider range than a series giving potential energy as a function of internuclear separation.

Approximations for the inner branch of potential curves of diatomic molecules

1988 ◽  
Vol 66 (4) ◽  
pp. 763-766 ◽  
Author(s):  
Y. P. Varshni
Keyword(s):  
Potential Energy ◽  
Diatomic Molecules ◽  
The Other ◽  
Potential Curve ◽  
Energy Functions ◽  
Potential Energy Functions ◽  
Potential Curves

Three potential energy functions are examined with respect to their ability to reproduce the inner branch of the potential curve for 43 molecular states. Two of the states turn out to be unusual. In the remaining 41 cases, it is found that a potential proposed by the author gives the least error in 28 cases and is close to the least error in another six. The potential curves of NaAr(X) and XeCl(X) are very different from those of the other 41 states considered in this paper. The Born–Mayer potential appears to provide a reasonable representation of the inner branch of the potential curve for XeCl(X).

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