The theoretical determination of the B 1Πu potential energy curve for Li2

1977 ◽  
Vol 66 (3) ◽  
pp. 1135-1140 ◽  
Author(s):  
Luis R. Kahn ◽  
Thom H. Dunning ◽  
Nicholas W. Winter ◽  
William A. Goddard
Keyword(s):  
Potential Energy ◽  
Potential Energy Curve ◽  
Energy Curve ◽  
Theoretical Determination

Potential Energy Curve and Dissociation Energy for the SnCl Molecule

1993 ◽  
Vol 58 (7) ◽  
pp. 1485-1490 ◽  
Author(s):  
Narayanan Rajamanickam ◽  
Natarajan Ponraj ◽  
Ponpandian Durai Ezhilarasan ◽  
Veluchamy Arumugachamy ◽  
Manuel Fernandez Gomez ◽  
...  
Keyword(s):  
Potential Energy ◽  
Dissociation Energy ◽  
Ground State ◽  
Potential Energy Curve ◽  
Energy Curve ◽  
Empirical Potential ◽  
Best Fitting ◽  
Expansion Coefficients ◽  
Electronic Ground

The potential energy curve for the electronic ground state of the SnCl molecule has been constructed by the Rydberg-Klein-Rees method in the modification by Vanderslice and collaborators. Empirical potential functions, of five parameters by Hulburt and Hirschfelder, of three parameters by Lippincott and collaborators, and that by Szoke and Baitz using the electronegativity are examined for their adequacy to represent the true curve. The five parameters by Hulburt-Hirschfelder function, U(r) = De[(1 - e-x)2 + c x3 e-2x (1 + bx)], was found to be the best fitting function and it was used for the determination of the dissociation energy. The estimated value attained for dissociation energy is 346 ± 8 kJ mol-1. For this value of dissociation energy, the estimated values for parameters and expansion coefficients are c = 0.06864, b = -0.363738, a0 = 2.759 . 103 m-1, a1 = 2.876 and a2 = 4.013, a0, a1 and a2, being the Dunham's coefficients.

A RKHS METHOD FOR DETERMINATION OF POTENTIAL ENERGY CURVE FROM AB INITIO DATA

2018 ◽  
Vol 99 (3) ◽  
pp. 211-223
Author(s):  
Hervé W. Ouedraogo ◽  
Genevieve Barro ◽  
Ousséni So ◽  
Benjamin Mampassi
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Potential Energy Curve ◽  
Energy Curve

Accurate Potential Energy Curve for B2. Ab Initio Elucidation of the Experimentally Elusive Ground State Rotation-Vibration Spectrum

2012 ◽  
Vol 116 (7) ◽  
pp. 1717-1729 ◽  
Author(s):  
Laimutis Bytautas ◽  
Nikita Matsunaga ◽  
Gustavo E. Scuseria ◽  
Klaus Ruedenberg
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Ground State ◽  
Potential Energy Curve ◽  
Vibration Spectrum ◽  
Energy Curve
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