Density functional theory calculation of 2p core-electron binding energies of Si, P, S, Cl, and Ar in gas-phase molecules

2006 ◽  
Vol 151 (1) ◽  
pp. 9-13 ◽  
Author(s):  
Maximiliano Segala ◽  
Yuji Takahata ◽  
Delano P. Chong
Keyword(s):  
Density Functional Theory ◽  
Gas Phase ◽  
Density Functional ◽  
Density Functional Theory Calculation ◽  
Binding Energies ◽  
Core Electron ◽  
Functional Theory ◽  
Gas Phase Molecules ◽  
Theory Calculation ◽  
Electron Binding Energies

Density functional theory study of allopurinol

2013 ◽  
Vol 91 (7) ◽  
pp. 637-641 ◽  
Author(s):  
Delano P. Chong
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Binding Energies ◽  
Dipole Polarizability ◽  
Equilibrium Geometry ◽  
Core Electron ◽  
Functional Theory ◽  
Valence Electrons ◽  
Vertical Ionization Energies ◽  
Electron Binding Energies

Allopurinol vapour is studied with density functional theory. Using the best method from past experience for each property, we predict the equilibrium geometry, vibrational spectrum, dipole moment, average dipole polarizability, UV absorption spectrum, vertical ionization energies of valence electrons, and core-electron binding energies.

Density-functional calculation of core-electron binding energies of glycine conformers

1996 ◽  
Vol 74 (6) ◽  
pp. 1005-1007 ◽  
Author(s):  
Delano P. Chong
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Binding Energies ◽  
Basis Set ◽  
Stable Conformer ◽  
Absolute Deviation ◽  
Core Electron ◽  
Functional Theory ◽  
Electron Binding Energies ◽  
Electron Binding

Our recent procedure of computing accurate core-electron binding energies (CEBEs) with density-functional theory is applied to glycine conformers in this work. The procedure uses the unrestricted generalized transition-state model and a combined functional of Becke's 1988 exchange with Perdew's 1986 correlation. When a large basis set such as Dunning's correlation-consistent polarized valence quadruple zeta set is used, the average absolute deviation from experiment for the CEBEs of the most stable conformer of glycine is only 0.2 eV, compared with 18 eV for Koopmans' theorem. Key words: core-electron binding energies, density-functional theory, glycine.

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