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.

Regularized vibrational energies prediction and potential energy function study for some interhalogen diatomic molecules

2017 ◽  
Vol 16 (06) ◽  
pp. 1750047 ◽  
Author(s):  
Jia Fu ◽  
Jie Zhan ◽  
Qun Chao Fan ◽  
Hui Dong Li ◽  
Zhi Xiang Fan ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Function ◽  
Asymptotic Region ◽  
Validation Dataset ◽  
Energy Functions ◽  
Physical Constraints ◽  
Potential Energy Functions ◽  
Analytical Potential ◽  
Consistent Method ◽  
Vibrational Energies

Full vibrational energies and corresponding analytical potential energy functions (APEFs) for [Formula: see text] of ClF, [Formula: see text] of ICl, [Formula: see text] of IBr, and [Formula: see text]of IF are obtained by four-term variational algebraic energy-consistent method [VAECM(4)]. Three major methods are used to handle the regularization problems and make the results more reliable: (1) physical constraints like progressive dissociation behavior are used to overcome overfitting problems; (2) reasonable variational method is used to expand the experimental dataset and make the model optimization much faster; and (3) validation dataset is used to further enhance the reliability. After these treatments, our results agree well with experiment and have a good physical converged behavior in molecular dissociation and asymptotic region. This study provides important reference data for the related molecules.

High-lying vibrational energies and analytical potential energy functions for some electronic states of diatomic ions

2016 ◽  
Vol 15 (02) ◽  
pp. 1650014 ◽  
Author(s):  
Chun Guo Zhang ◽  
Qun Chao Fan ◽  
Zhi Xiang Fan ◽  
Hui Dong Li ◽  
Jia Fu
Keyword(s):  
Potential Energy ◽  
Electronic State ◽  
Vibrational Energy ◽  
Energy Levels ◽  
Electronic States ◽  
Algebraic Method ◽  
Potential Energy Function ◽  
Spectroscopic Constants ◽  
Analytical Potential ◽  
Vibrational Energies

The full vibrational spectra especially those high-lying vibrational energies in the dissociation region of the electronic state [Formula: see text] of [Formula: see text], the [Formula: see text] state of [Formula: see text], the [Formula: see text] and [Formula: see text] states of [Formula: see text] are obtained using the variational algebraic method (VAM). Then, an analytical potential energy function (APEF) with adjustable parameter [Formula: see text] for each electronic state is determined by the 4-terms variational algebraic energy consistent method (VAECM(4)) based on the VAM vibrational energies. The full vibrational energies, the vibrational spectroscopic constants, the force constants [Formula: see text], and the expansion coefficients [Formula: see text] of the potential are tabulated. Compared with experimental and other calculated results, accurate APEFs, vibrational energy levels and spectroscopic parameters are obtained with the VAECM(4) for the four electronic states of diatomic ions. The results show that the VAECM(4) method also applies to diatomic ion systems.

Analytical potential energy functions for some interhalogen diatomic electronic states

2015 ◽  
Vol 69 (1) ◽  
Author(s):  
Qunchao Fan ◽  
Zhixiang Fan ◽  
Yanping Nie ◽  
Weiguo Sun ◽  
Yi Zhang ◽  
...  
Keyword(s):  
Potential Energy ◽  
Electronic States ◽  
Energy Functions ◽  
Potential Energy Functions ◽  
Analytical Potential

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.

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