scholarly journals ab initio CALCULATION OF THE POTENTIAL ENERGY FUNCTION AND THERMODYNAMIC FUNCTIONS FOR GROUND STATE X5Σ- OF PuO

1999 ◽  
Vol 48 (12) ◽  
pp. 2222
Author(s):  
GAO TAO ◽  
WANG HONG-YAN ◽  
YI YOU-GEN ◽  
TAN MING-LIANG ◽  
ZHU ZHENG-HE ◽  
...  
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Thermodynamic Functions ◽  
Ground State ◽  
Energy Function ◽  
Ab Initio Calculation ◽  
Potential Energy Function

Ab initio potential energy function for the dynamics of the fluoronium ion

1993 ◽  
Vol 47 (5) ◽  
pp. 335-373 ◽  
Author(s):  
F. A. Gianturco ◽  
E. Buonomo ◽  
E. Semprini ◽  
F. Stefani ◽  
Amadeo Palma
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Energy Function ◽  
Potential Energy Function

scholarly journals Structure and potential energy function of the ground state of XY(H, Li, Na)

2006 ◽  
Vol 55 (5) ◽  
pp. 2175
Author(s):  
Geng Zhen-Duo ◽  
Fan Xiao-Wei ◽  
Zhang Yan-Song
Keyword(s):  
Potential Energy ◽  
Ground State ◽  
Energy Function ◽  
Potential Energy Function

On a Universal Potential Energy Function and the Importance of Ionic Structures for the Ground State of Molecules

1982 ◽  
Vol 37 (9) ◽  
pp. 971-981 ◽  
Author(s):  
G. Van Hooydonk
Keyword(s):  
Potential Energy ◽  
Ground State ◽  
Energy Function ◽  
Potential Energy Function ◽  
Covalent Bonding ◽  
Dissociation Energies ◽  
Reasonable Approximation ◽  
Ionic Dissociation ◽  
Vibrational Levels ◽  
Better Than

Abstract The Kratzer-Fues-Varshni-V-potential, applied to ionic dissociation energies, is shown to yield rather accurate potential energy curves in the bonding region for H2, HF, LiH, Li2 and LiF. Vibrational levels, calculated by this ionic approximation to the ground state of widely differing molecules, nearly coincide with RKR-data. At the repulsive side of the curve and up to 2re, the agreement with RKR-curves is even better than for Morse's curve, also for the "covalent" molecules H2 and Li2. Calculated spectroscopical constants αe and ωeχe are far better than those calculated with Morse's function. Even the existence of a maximum in the potential curve at larger r-values seems not in confict with an ionic approximation. From the universal character of the function used, it is concluded that a reasonable approximation for the ground state of all molecules considered is one in terms of ionic structures, even for H2 and especially for Li2. According to the present results, the term “covalent bonding” seems to be definitely superfluous, as the usually made distinction between ionic and covalent bonding is more appearant than real.

An ab initio investigation of the potential energy function and rotation—vibration energies of H2O·Na+

1991 ◽  
Vol 185 (3-4) ◽  
pp. 265-269 ◽  
Author(s):  
Vladimir Špirko ◽  
Nadim M. Daadoch ◽  
Hans J∅rgen Aa. Jensen ◽  
Poul J∅rgensen ◽  
Trygve Helgaker
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Energy Function ◽  
Potential Energy Function
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