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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
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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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Theoretical maximal storage of hydrogen in zeolitic frameworks

TL;DR: The progressive filling with H2 of 12 purely siliceous models of common zeolite frameworks has been simulated by means of classical molecular mechanics, and conclusions are drawn regarding the maximum storage capacity of each framework and, more generally, on framework flexibility.
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Toward Design of Novel Materials for Organic Electronics.

TL;DR: The development of simulation methods is addressed, with a particular emphasis on predictive multiscale protocols, to complement experimental research in the identification of novel materials and illustrate the potential of these methods with a few prominent recent applications.
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Through-space interactions between face-to-face, center-to-edge oriented arenes: importance of polar-pi effects.

TL;DR: By monitoring the variation of the delta Gz for the rotation around the aryl-aryl bond in 1-7 as a function of X by 2D [1H,1H] EXSY NMR spectroscopy, it was found that the barriers increase on passing from electron-donating to electron-withdrawing substituted derivatives.
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Au34-: A Fluxional Core−Shell Cluster

TL;DR: In this paper, a structural search at several levels of density functional and ab initio theory revealed that the low-lying isomers of Au34- can be characterized as fluxional core−shell type structures with 4 or 3 inner atoms and 30 or 31 outer atoms.
Journal ArticleDOI

Molecular Mechanism of HF Acid Ionization in Water: An Electronic Structure−Monte Carlo Study

TL;DR: In this paper, the results of a theoretical study of acid ionization to form first a contact ion pair and then a solvent-separated ion pair are presented for HF in water.
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