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Note on an Approximation Treatment for Many-Electron Systems

Chr. Møller, +1 more
- 01 Oct 1934 - 
- Vol. 46, Iss: 7, pp 618-622
TLDR
In this article, a perturbation theory for treating a system of n electrons in which the Hartree-Fock solution appears as the zero-order approximation was developed, and it was shown by this development that the first order correction for the energy and the charge density of the system is zero.
Abstract
A perturbation theory is developed for treating a system of n electrons in which the Hartree-Fock solution appears as the zero-order approximation. It is shown by this development that the first order correction for the energy and the charge density of the system is zero. The expression for the second-order correction for the energy greatly simplifies because of the special property of the zero-order solution. It is pointed out that the development of the higher approximation involves only calculations based on a definite one-body problem.

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Hydrogen Transfer to Ketones Catalyzed by Shvo's Ruthenium Hydride Complex: A Mechanistic Insight

TL;DR: The Shvo catalyst is one of the most prominent examples of a hydrogen-transfer catalyst successfully applied in a broad scope of hydrogen transfer processes, but the reaction mechanism for the hydrogen transfer process is a matter of controversy as mentioned in this paper.
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Optically Triggered Stepwise Double-Proton Transfer in an Intramolecular Proton Relay: A Case Study of 1,8-Dihydroxy-2-naphthaldehyde.

TL;DR: Using DHNA as a paradigm, this work demonstrates unambiguously a stepwise, proton-relay type of intramolecular double-proton transfer reaction in the excited state, which should gain fundamental understanding of the multiple proton transfer reactions.
Journal ArticleDOI

Ab initio and DFT predictions of infrared intensities and Raman activities.

TL;DR: It is demonstrated that B3LYP offers the most cost-effective choice for the prediction of molecular vibrational properties, but the predictions of another two tested hybrid functionals are very similar and in very good agreement with experimental data.
Journal ArticleDOI

The accuracy of ab initio molecular geometries for systems containing second-row atoms

TL;DR: The performance of the standard hierarchy of ab initio models--that is, Hartree-Fock theory, second-order Moller-Plesset theory, coupled-cluster singles-and-doubles theory, and coupling-consistent basis sets--in combination with correlation-cons consistent basis sets is investigated for equilibrium geometries of molecules containing second-row elements.
Journal ArticleDOI

Mechanism of activation of a hafnium pyridyl-amide olefin polymerization catalyst: ligand modification by monomer.

TL;DR: Evidence is presented that the hafnium alkyl cation initially undergoes monomer insertion into the Hf-naphthyl bond, which permanently modifies the ligand to generate new highly active olefin polymerization catalysts, which are new "monomer-inserted catalysts" that have no beta-agostic interaction, very weak Olefin binding, and ole Finish transition states which differ on the two sides by more than 4 kcal/mol.
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