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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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Sulfuric Acid and Sulfuric Acid Hydrates in the Gas Phase: A DFT Investigation†

TL;DR: In this paper, the dipole moments of the mono-, di-, and trihydrates of the sulfuric acid are calculated for the first time and the density functional theory (DFT) calculations have been carried out using the PW91 method and TZP basis set.
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σ- and π-Bond Strengths in Main Group 3-5 Compounds

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Determination of the Hydroxy Nitrate Yields from the Reaction of C2−C6 Alkenes with OH in the Presence of NO

TL;DR: In this paper, the yields of hydroxy nitrates from the reaction of selected C2−C6 alkenes with OH in the presence of NO were measured at 296 ± 3 K in a 9600 L photochemical smog chamber.
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Properties of C−C Bonds in n-Alkanes: Relevance to Cracking Mechanisms

TL;DR: In this article, the proton affinities and bond strength of straight-chain n-alkanes were determined to 1 kcal mol-1 accuracy for the first time, using computational quantum chemistry.
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First-Principles Calculation of the Intrinsic Aqueous Solubility of Crystalline Druglike Molecules.

TL;DR: It is demonstrated that the intrinsic aqueous solubility of crystalline druglike molecules can be estimated with reasonable accuracy from sublimation free energies calculated using crystal lattice simulations and hydration free energies calculation using the 3D-RISM of the Integral Equation Theory of Molecular Liquids.
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