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Title: Optimized effective potential from a correlated wave function: OEP-GVB.

Abstract

No abstract prepared.

Authors:
;
Publication Date:
Research Org.:
Sandia National Laboratories
Sponsoring Org.:
USDOE
OSTI Identifier:
886618
Report Number(s):
SAND2006-0539J
TRN: US200616%%1012
DOE Contract Number:
AC04-94AL85000
Resource Type:
Journal Article
Resource Relation:
Journal Name: Proposed for publication in the Journal of Chemical Physics.
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; WAVE FUNCTIONS; POTENTIALS; OPTIMIZATION; CHEMICAL PHYSICS

Citation Formats

Muller, Richard Partain, and Desjarlais, Michael Paul. Optimized effective potential from a correlated wave function: OEP-GVB.. United States: N. p., 2006. Web. doi:10.1063/1.2216701.
Muller, Richard Partain, & Desjarlais, Michael Paul. Optimized effective potential from a correlated wave function: OEP-GVB.. United States. doi:10.1063/1.2216701.
Muller, Richard Partain, and Desjarlais, Michael Paul. Sun . "Optimized effective potential from a correlated wave function: OEP-GVB.". United States. doi:10.1063/1.2216701.
@article{osti_886618,
title = {Optimized effective potential from a correlated wave function: OEP-GVB.},
author = {Muller, Richard Partain and Desjarlais, Michael Paul},
abstractNote = {No abstract prepared.},
doi = {10.1063/1.2216701},
journal = {Proposed for publication in the Journal of Chemical Physics.},
number = ,
volume = ,
place = {United States},
year = {Sun Jan 01 00:00:00 EST 2006},
month = {Sun Jan 01 00:00:00 EST 2006}
}
  • No abstract prepared.
  • The Energy Spectra and Wave Function of Schrodinger equation in D-Dimensions for trigonometric Rosen-Morse potential were investigated analytically using Nikiforov-Uvarov method. This potential captures the essential traits of the quark-gluon dynamics of Quantum Chromodynamics. The approximate energy spectra are given in the close form and the corresponding approximate wave function for arbitrary l-state (l ≠ 0) in D-dimensions are formulated in the form of differential polynomials. The wave function of this potential unnormalizable for general case. The wave function of this potential unnormalizable for general case. The existence of extra dimensions (centrifugal factor) and this potential increase the energy spectramore » of system.« less
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  • A systematic assessment of theoretical methods applicable to the accurate characterization of catalytic cycles of homogeneous catalysts for H 2 oxidation and evolution is reported. The key elementary steps involve heterolytic cleavage of the H-H bond and formation/cleavage of Ni-H and N-H bonds. In the context of density functional theory (DFT), we investigated the use of functionals in the generalized gradient approximation (GGA) as well as hybrid functionals. We compared the results with wave-function theories based on perturbation theory (MP2 and MP4) and on coupled-cluster expansions [CCD, CCSD, and CCSD(T)]. Our findings indicate that DFT results based on Perdew correlationmore » functionals are in semiquantitative agreement with the CCSD(T) results, with deviations of only a few kilocalories/mole. On the other hand, the B3LYP functional is not even in qualitative agreement with CCSD(T). Surprisingly, the MP2 results are found to be extremely poor, in particular for the diproton Ni(0) and dihydride Ni(IV) species on the reaction potential energy surface. The Hartree-Fock reference wave function in MP2 theory gives a poor reference state description for these states that are electron rich on Ni, giving rise to erroneous MP2 energies. Finally, we present a detailed potential-energy diagram for the oxidation of H 2 by these catalysts after accounting for the effects of solvation, as modeled by a polarizable continuum, and of free energy estimated at the harmonic level of theory.« less