scholarly journals A comparative review of fifty analytical representation of potential energy interaction for diatomic systems: One Hundred Years of History

2020 ◽  
Author(s):  
Judith Ara jo ◽  
Maikel Ballester
Keyword(s):  
Potential Energy ◽  
Analytical Representation ◽  
Energy Interaction ◽  
Comparative Review ◽  
Diatomic Systems

scholarly journals Global potential energy surfaces for the H3+ system. Analytical representation of the adiabatic ground-state 1 1A′ potential

2000 ◽  
Vol 112 (3) ◽  
pp. 1240-1254 ◽  
Author(s):  
Alfredo Aguado ◽  
Octavio Roncero ◽  
César Tablero ◽  
Cristina Sanz ◽  
Miguel Paniagua
Keyword(s):  
Potential Energy ◽  
Ground State ◽  
Potential Energy Surfaces ◽  
Analytical Representation ◽  
Energy Surfaces ◽  
State 1

AIM study on the transferability of the oxygen atom in linear ethers

2000 ◽  
Vol 78 (12) ◽  
pp. 1535-1543 ◽  
Author(s):  
Antonio Vila ◽  
Enrique Carballo ◽  
Ricardo A Mosquera
Keyword(s):  
Dipole Moment ◽  
Oxygen Atom ◽  
Potential Energy ◽  
Critical Points ◽  
Wave Functions ◽  
Electron Population ◽  
Alkyl Radicals ◽  
Energy Interaction ◽  
Interaction Dipole Moment ◽  
Oxygen Atoms

The integrated values of the electron population, electron energy, nucleus–electron potential energy interaction, dipole moment and volume of the oxygen atoms, and the main properties of the O—C bond critical points, were determined by employing the theory of atoms in molecules and 6-31++G**//6-31G* wave functions for a series of 25 unbranched alkyl monoethers. These results were used to assess the degree of approximate transferability of the oxygen atom along this series in terms of the particular alkyl radicals bonded to it. It has been found that a set of six different oxygen atoms is necessary to classify all the computed values. It can be established that the oxygen atoms bonded to propyl and larger radicals can be treated, in practice, as a transferable fragment, while those bonded to at least one smaller radical are specific. Though the total HF energy and the available experimental heats of formation are well fitted by a traditional additivity scheme that distinguishes only among O, CH2, and CH3 units, it has been found that the energy properties are influenced by the size of the molecule.Key words: transferability, AIM theory, ethers.

Special invariance properties of [ N +1/ N ] Padé approximants in Rayleigh-Schrödinger perturbation theory II. Molecular interaction energies

1982 ◽  
Vol 383 (1785) ◽  
pp. 477-483 ◽  
Keyword(s):  
Potential Energy ◽  
Padé Approximants ◽  
Potential Energy Curves ◽  
Pade Approximants ◽  
Invariance Properties ◽  
Curves And Surfaces ◽  
Molecular Potential ◽  
Diatomic Systems ◽  
Molecular Potential Energy ◽  
Schrödinger Perturbation

The use of Padé approximants in the calculation of molecular potential energy curves and surfaces is discussed. It is shown that [ N + 1/ N ] Padé approximants to the interaction energy are more useful than [ N + 1/ N ] Padé approximants to the total energy when complete potential energy curves and surfaces are being calculated. Illustrative calculations are presented for some four-electron diatomic systems. Long-range behaviour of Padé approximants to potential energy curves is considered.

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