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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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Spin-component-scaled Møller–Plesset (SCS-MP) perturbation theory: A generalization of the MP approach with improved properties

TL;DR: A rigorous perturbation theory is proposed, which has the same second order energy as the spin-component-scaled Møller-Plesset second order (SCS-MP2) method of Grimme, and is upgraded to a systematically improvable, true wave-function-based method.
Journal ArticleDOI

Dynamics of vibrational overtone excited pyruvic acid in the gas phase: line broadening through hydrogen-atom chattering.

TL;DR: It is experimentally observed that high overtone excitation of the OH-stretching mode of PA in the gas phase leads to a unimolecular decarboxylation reaction, and it is concluded that the overtone-induced reaction is likely to be a direct reaction.
Journal ArticleDOI

Ab initio monte carlo simulated annealing study of hcl(h2o)n (n = 3, 4) clusters

TL;DR: In this paper, the authors used Monte Carlo simulated annealing (MCSA) to sample minima on a potential energy surface of small HCl-H{sub 2}O clusters.
Journal ArticleDOI

Through-space interactions between parallel-offset arenes at the van der Waals distance: 1,8-diarylbiphenylene syntheses, structure and QM computations

TL;DR: A model for studying polar-pi interactions between arenes spaced at van der Waals distances is developed on the basis of peri-diarylbiphenylenes and dispersive effects are seen to be an important factor in the proper theoretical treatment of arene interactions.
Journal ArticleDOI

Hydration of carbon dioxide by carbonic anhydrase: internal proton transfer of Zn2+-bound HCO3-.

TL;DR: The results favor this facilitated proton transfer over a mechanism in which Zn2+-bound OH- attacks CO2, a bidentate intermediate forms, and the OH moiety of the resulting HCO3- dissociates from Zn 2+, thus leaving one of the oxygens of the original CO2 as a ligand to Zn1+.
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