Note on an Approximation Treatment for Many-Electron Systems
Chr. Møller,Milton S. Plesset +1 more
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.read more
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Cooperativity in multiple unusual weak bonds
Ibon Alkorta,Fernando Blanco,Pere M. Deyà,José Elguero,Carolina Estarellas,Antonio Frontera,David Quiñonero +6 more
TL;DR: In this article, a review of the literature concerning cooperativity in multiple weak bonds is presented, including a summary of literature results and a theoretical study of a complete series of model complexes.
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On the Reliability of Pure and Hybrid DFT Methods for the Evaluation of Halogen, Chalcogen, and Pnicogen Bonds Involving Anionic and Neutral Electron Donors.
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Enhancing effect of dimethylamine in sulfuric acid nucleation in the presence of water – a computational study
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TL;DR: In this article, the authors studied the hydration of sulfuric acid and dimethylamine-containing two-acid clusters using quantum chemistry, and showed that the addition of a dimethyl acid molecule to the clusters improves the hydrate distribution.
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Tensor hypercontraction density fitting. I. Quartic scaling second- and third-order Møller-Plesset perturbation theory.
TL;DR: This new approximation reduces the 4th-order ERI tensor to a product of five matrices, simultaneously reducing the storage requirement as well as increasing the flexibility to regroup terms and reduce scaling behavior.
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The Nature of Solid-State N−H···O/O−H···N Tautomeric Competition in Resonant Systems. Intramolecular Proton Transfer in Low-Barrier Hydrogen Bonds Formed by the ···OC−CN−NH··· ⇄ ···HO−CC−NN··· Ketohydrazone−Azoenol System. A Variable-Temperature X-ray Crystallographic and DFT Computational Study
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