Journal ArticleDOI
Density functional theory calculation of 2p core-electron binding energies of Si, P, S, Cl, and Ar in gas-phase molecules
TLDR
In this article, DFT calculations have been performed on the gas-phase 2p core-electron binding energies (CEBEs) of Si, P, S, Cl, and Ar in 145 cases using the following procedure: Δ E KS (scalar-ZORA+ E xc )/TZP/HF/6-31G(d).About:
This article is published in Journal of Electron Spectroscopy and Related Phenomena.The article was published on 2006-03-01. It has received 27 citations till now. The article focuses on the topics: Density functional theory.read more
Citations
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Journal ArticleDOI
Self-consistent-field calculations of core excited states.
TL;DR: The accuracy of core excitation energies and core electron binding energies computed within a Delta self-consistent-field framework is assessed and it is illustrated by the calculation of the pre-edge features in x-ray absorption spectra of plastocyanin, which shows that accurate results can be achieved with DeltaSelf-cons consistent-field calculations when used in conjunction with uncontracted basis functions.
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The interpretation of XPS spectra: Insights into materials properties
TL;DR: In this article, the authors review basic and advanced concepts needed for the correct analysis of XPS features and explore their physical and chemical meanings without stressing the derivation of the mathematical formulations, which can be found in the cited literature.
Journal ArticleDOI
On the prediction of core level binding energies in molecules, surfaces and solids
TL;DR: The different state-of-the-art theoretical methods commonly used to approach core level binding energies and their shifts with respect to a given reference are reviewed and critically assessed with special emphasis on recently developed theoretical methods.
Journal ArticleDOI
Adsorption and dissociation of molecular hydrogen on orthorhombic β-Mo2C and cubic δ-MoC (001) surfaces
TL;DR: In this paper, a density functional theory based study concerning the interaction and stability of H2 with cubic δ-MoC(001) and orthorhombic β-Mo2C(1) surfaces is presented.
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Performance of the TPSS Functional on Predicting Core Level Binding Energies of Main Group Elements Containing Molecules: A Good Choice for Molecules Adsorbed on Metal Surfaces
TL;DR: A statistical analysis comparing with X-ray photoelectron spectroscopy (XPS) experiments shows that BEs estimations are very accurate, TPSS exhibiting the best performance, and linear trends among experimental and estimated values have been found.
References
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Journal ArticleDOI
Generalized Gradient Approximation Made Simple
TL;DR: A simple derivation of a simple GGA is presented, in which all parameters (other than those in LSD) are fundamental constants, and only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked.
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Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
TL;DR: Numerical calculations on a number of atoms, positive ions, and molecules, of both open- and closed-shell type, show that density-functional formulas for the correlation energy and correlation potential give correlation energies within a few percent.
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Density-functional exchange-energy approximation with correct asymptotic behavior.
TL;DR: This work reports a gradient-corrected exchange-energy functional, containing only one parameter, that fits the exact Hartree-Fock exchange energies of a wide variety of atomic systems with remarkable accuracy, surpassing the performance of previous functionals containing two parameters or more.
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Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation.
John P. Perdew,J. A. Chevary,S. H. Vosko,Koblar A. Jackson,Mark R. Pederson,David J. Singh,Carlos Fiolhais +6 more
TL;DR: A way is found to visualize and understand the nonlocality of exchange and correlation, its origins, and its physical effects as well as significant interconfigurational and interterm errors remain.
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Density-functional approximation for the correlation energy of the inhomogeneous electron gas
TL;DR: Numerical results for atoms, positive ions, and surfaces are close to the exact correlation energies, with major improvements over the original LM approximation for the ions and surfaces.