Electron affinities, gas phase acidities, and potential energy curves: Benzene

2007 ◽  
Vol 107 (5) ◽  
pp. 1115-1125 ◽  
Author(s):  
A. F. Jalbout ◽  
B. Trzaskowski ◽  
E. C. M. Chen ◽  
E. S. Chen ◽  
Ludwik Adamowicz
Keyword(s):  
Potential Energy ◽  
Gas Phase ◽  
Potential Energy Curves ◽  
Electron Affinities

scholarly journals Theoretical Study for Potential Energy Curves, Dissociation Energy and Molecular Properties for (LiH, H2, HF) Molecules

2015 ◽  
Vol 59 ◽  
pp. 137-146
Author(s):  
Adil Nameh Ayaash
Keyword(s):  
Binding Energy ◽  
Potential Energy ◽  
Electronic Properties ◽  
Ground State ◽  
Theoretical Study ◽  
Potential Energy Curves ◽  
Spectroscopic Constants ◽  
Electron Affinities ◽  
Dissociation Energies ◽  
Gaussian Program

A theoretical study has been carried out of calculating dissociation energies and potential energy curves (Deng-Fan potential and Varshni potential) and molecular parameters of of ground state of diatomic molecules (LiH, H2, HF). Dissociation energies and potential energy curves depended on spectroscopic constants (ωe, ωexe, re, α, μ, β ,) and our results has been compared with experimental results. Molecular and electronic properties as εHOMO, εLUMO, ionization potentials (IP), electron affinities (EA) and binding energy was performed by using B3P86/6-311++g** method and Gaussian program 03, the results is well in a agreement with that of other researchers.

scholarly journals DFT study of low-energy electron interaction with pyridine, pyrazine and their halo derivatives

2021 ◽  
Vol 75 (4) ◽  
Author(s):  
Natalia Tańska
Keyword(s):  
Potential Energy ◽  
Density Functional ◽  
Low Energy ◽  
Energy Electron ◽  
Potential Energy Curves ◽  
Basis Set ◽  
Basis Sets ◽  
Electron Interaction ◽  
Electron Affinities ◽  
Low Energy Electron

Abstract In this work, the density functional theory with B3LYP hybrid functional was employed to calculate quantities useful for estimating the behavior of pyridine, pyrazine and their derivatives monosubstituted with Cl or Br atom, when exposed to low-energy electron impact. Vertical electron affinities obtained in several Pople basis sets and in aug-cc-pVTZ basis set are reported. Although some of the investigated molecules do not form stable anions, the results are in a satisfactory agreement with the available, albeit sparse experimental data, if the diffuse functions are included in calculations. It was found that the 6-31+G* basis is sufficient and its further enlargement does not significantly change the results. At this level of theory, potential energy curves, supported by enthalpies of dissociation to the neutral and anion fragment, were also determined for the description of the dissociative electron attachment. According to B3LYP, the potential energy curves of the halogen bond are almost repulsive in halopyridines, whereas halopyrazine anions require small activation energy for dissociation. Vertical electron affinities, enthalpies and equilibrium C-X distances (X=H, Cl, Br) were also calculated using Møller-Plesset second-order perturbation theory. Graphic Abstract

Potential energy curves of low-lying states of HNO

1979 ◽  
Vol 66 (3) ◽  
pp. 523-526 ◽  
Author(s):  
Okio Nomura ◽  
Suehiro Iwata
Keyword(s):  
Potential Energy ◽  
Potential Energy Curves
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