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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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Interpolated variational transition-state theory by mapping

TL;DR: In this article, a set of algorithms for interpolated variational transition-state theory by mapping (IVTST-M) is presented, which is designed to allow efficient direct dynamics calculations.
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Electronic state of push-pull alkenes: an experimental dynamic NMR and theoretical ab initio MO study.

TL;DR: Of the various levels of theory tried, MP2 calculations with a triple-zeta-valence basis set were found to be the most effective for providing reliable results.
Journal ArticleDOI

Metal-phosphine bond strengths of the transition metals: a challenge for DFT.

TL;DR: Improvements in predicted relative bond enthalpies are less convincing, however, and in several cases the GGA and hybrid-GGA functionals are better at reproducing substitution effects than the DFT-D and M06 methods.
Journal ArticleDOI

Conformational Stability of 3-Fluoropropene in Rare Gas Solutions from Temperature-Dependent FT-IR Spectra and ab Initio Calculations

TL;DR: In this paper, the enthalpy difference between the more stable cis conformer and the high-energy gauche rotamer has been determined to range from 60 ± 8 cm-1 (718 ± 96 J/mol) in liquid xenon to 81 ± 1 cm -1 (969 ± 12 J/m) in Liquid argon.
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