Spectroscopic constants and potential energy functions of OCCl+, ONP, ONS+, ArCN+, OCS, and NCCl using the coupled cluster method

1997 ◽  
Vol 107 (13) ◽  
pp. 5094-5102 ◽  
Author(s):  
Youngshang Pak ◽  
R. Claude Woods
Keyword(s):  
Potential Energy ◽  
Cluster Method ◽  
Spectroscopic Constants ◽  
Coupled Cluster ◽  
Coupled Cluster Method ◽  
Energy Functions ◽  
Potential Energy Functions

scholarly journals Revisiting the F + HCl → HF + Cl reaction using a multireference coupled-cluster method

2016 ◽  
Vol 18 (44) ◽  
pp. 30241-30253 ◽  
Author(s):  
Yuri Alexandre Aoto ◽  
Andreas Köhn
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Excellent Agreement ◽  
Rate Constant ◽  
Energy Surface ◽  
Cluster Method ◽  
Coupled Cluster ◽  
Coupled Cluster Method ◽  
Title Reaction

A potential energy surface for the title reaction is constructed using a multireference coupled-cluster method, giving rate constant in excellent agreement with experiments.

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.

Accurate characterization of the lowest triplet potential energy surface of SO2 with a coupled cluster method

2019 ◽  
Vol 150 (14) ◽  
pp. 144303
Author(s):  
Praveen Kumar ◽  
Jacek Kłos ◽  
Bill Poirier ◽  
Millard H. Alexander ◽  
Hua Guo
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Cluster Method ◽  
Coupled Cluster ◽  
Coupled Cluster Method

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.

A global coupled cluster potential energy surface for HCl + OH ↔ Cl + H2O

2017 ◽  
Vol 19 (15) ◽  
pp. 9770-9777 ◽  
Author(s):  
Junxiang Zuo ◽  
Bin Zhao ◽  
Hua Guo ◽  
Daiqian Xie
Keyword(s):  
Neural Network ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Cluster Method ◽  
Coupled Cluster ◽  
Invariant Polynomial ◽  
Coupled Cluster Method ◽  
Polynomial Neural Network ◽  
Explicitly Correlated

A new and more accurate full-dimensional global potential energy surface (PES) for the ground electronic state of the ClH2O system is developed by using the permutation invariant polynomial-neural network (PIP-NN) method to fit 15 777 points obtained using an explicitly correlated unrestricted coupled-cluster method with single, double, and perturbative triple excitations (UCCSD(T)-F12b).

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