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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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Derivation and efficient implementation of a recursion formula to calculate harmonic Franck–Condon factors for polyatomic molecules

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Periodic trends and index of boron LEwis acidity.

TL;DR: In this article, the authors report periodic trends for 21 boron trihalide Lewis acids, as well as their coordinate covalent bond strengths with NH3, utilizing ab initio, density functional theory, and natural bond orbital analysis.
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A general methodology for quantum modeling of free-energy profile of reactions in solution: An application to the Menshutkin NH3+CH3Cl reaction in water

TL;DR: In this paper, a general methodology for calculating free-energy profile of reaction in solution using quantum mechanical methods coupled with the dielectric continuum solvation approach was presented, where the generalized conductor-like screening model (GCOSMO) was employed in this study.
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Strange Kinetics of the C2H6 + CN Reaction Explained†

TL;DR: The present theoretical predictions, which are based on a careful consideration of the two distinct transition state regimes, quantitatively reproduce the measured rate constant over the full range of temperature, with no adjustable parameters.
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Competition and interplay between σ-hole and π-hole interactions: a computational study of 1:1 and 1:2 complexes of nitryl halides (O2NX) with ammonia.

TL;DR: In the 1:2 complexes, the cooperative and diminutive energetic effects have been analyzed using the many-body interaction energies and the SAPT-DFT methodology has been used to gain insight on the source of the interaction energy.
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