Calculation of the second electron affinities of atoms

1990 ◽  
Vol 68 (9) ◽  
pp. 1585-1589 ◽  
Author(s):  
Yufei Guo ◽  
M. A. Whitehead
Keyword(s):  
Experimental Data ◽  
Density Functional Theory ◽  
Density Functional ◽  
Correlation Energy ◽  
Energy Functional ◽  
The Self ◽  
Electron Affinities ◽  
Functional Theory ◽  
Sphere Radius ◽  
Generalized Exchange

The second electron affinities of the atoms helium to krypton are calculated using the self-interaction corrected generalized exchange local-spin-density functional theory with the correlation energy functional. The dependence of the second electron affinities of the elements O, S, and Se on the Watson sphere radius is discussed. The present results are compared with other theoretical values and experimental data for the elements helium through krypton. Keywords: second electron affinity, density functional theory.

scholarly journals BEYOND DENSITY FUNCTIONAL THEORY: THE DOMESTICATION OF NONLOCAL POTENTIALS

2004 ◽  
Vol 18 (02n03) ◽  
pp. 73-82 ◽  
Author(s):  
ROBERT K. NESBET
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Correlation Energy ◽  
Mean Field Theory ◽  
Mean Field ◽  
Energy Functional ◽  
Functional Theory ◽  
Large Molecules ◽  
Cellular Method ◽  
Nonlocal Potentials

Due to efficient scaling with electron number N, density functional theory (DFT) is widely used for studies of large molecules and solids. Restriction of an exact mean-field theory to local potential functions has recently been questioned. This review summarizes motivation for extending current DFT to include nonlocal one-electron potentials, and proposes methodology for implementation of the theory. The theoretical model, orbital functional theory (OFT), is shown to be exact in principle for the general N-electron problem. In practice it must depend on a parametrized correlation energy functional. Functionals are proposed suitable for short-range Coulomb-cusp correlation and for long-range polarization response correlation. A linearized variational cellular method (LVCM) is proposed as a common formalism for molecules and solids. Implementation of nonlocal potentials is reduced to independent calculations for each inequivalent atomic cell.

Quadrupole polarizabilities and Sternheimer antishielding factors in the density functional theory

1982 ◽  
Vol 60 (2) ◽  
pp. 210-221 ◽  
Author(s):  
M. J. Stott ◽  
E. Zaremba ◽  
D. Zobin
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Correlation Energy ◽  
Local Density ◽  
Closed Shell ◽  
Energy Functional ◽  
Functional Theory ◽  
Hartree Fock ◽  
Shielding Factor ◽  
The Density Functional Theory

The quadrupole polarizability and Sternheimer antishielding factor have been calculated for selected closed-shell atoms and ions using the density functional theory. In most cases, the results agree favourably with coupled Hartree–Fock calculations. However, for atoms with valence (d-shells the local density approximation used in the calculations is found to be inadequate. Our results suggest that refinements to the exchange-correlation energy functional are required in order to obtain accurate values for the polarizability and shielding factor of (d-shell atoms within a density functional approach.

A DFT study of thymine and its tautomers

2009 ◽  
Vol 87 (2) ◽  
pp. 406-415 ◽  
Author(s):  
Dongsheng Jiao ◽  
Hongyan Wang ◽  
Yanlan Zhang ◽  
Yu Tang
Keyword(s):  
Experimental Data ◽  
Density Functional Theory ◽  
Ionization Potential ◽  
Density Functional ◽  
The Other ◽  
Basis Sets ◽  
Electron Affinities ◽  
Proton Affinities ◽  
Functional Theory ◽  
Theoretical Results

The structures and the relative energies of six possible tautomers of the thymine base have been studied by density functional theory (DFT) using the B3LYP and BP86 functionals. The keto-thymine (T1) is predicted to be the most stable thymine tautomer, which is consistent with the other theoretical results and experimental data. The corresponding thymine cations and anions are studied using the same level of theory with double-ζ plus polarization and diffuse functions (DZP++) basis sets. The ionization potentials (IPs), the electron affinities (EAs), and proton affinities (PAs) for different protonation sites in thymine base are obtained. T1 has the largest ionization potential and the lowest proton affinity among all the considered thymine tautomers.

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