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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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Calculated properties of P2, P4, and of closed‐shell clusters up to P18

TL;DR: In this paper, the thermodynamic stabilities of the most stable even-membered and electrically neutral molecules (clusters) of phosphorus P2 through P18 were calculated in high accuracy.
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Collision-Induced Dissociation and Theoretical Studies of Mg+ Complexes with CO, CO2, NH3, CH4, CH3OH, and C6H6

TL;DR: In this paper, the sequential bond energies for complexes of Mg+ with CO, CO2, NH3, CH4, CH3OH, and C6H6 were determined by collision-induced dissociation (CID) with xenon or argon in a guided ion beam tandem mass spectrometer.
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Olefin Epoxidation Catalyzed by η5-Cyclopentadienyl Molybdenum Compounds: A Computational Study

TL;DR: In this paper, the authors showed that TBHP can react with 2 to form the active intermediate CpMo(O)(OH)(OOCH3)CH3 (B) or the peroxo complex 3.
Book ChapterDOI

Configuration Expansion by Means of Pseudonatural Orbitals

TL;DR: The configuration interaction (CI) method as discussed by the authors is a general approach to solving the many-electron Schrodinger equation to any desired accuracy, and has been described in this volume by Shavitt.
Journal ArticleDOI

Rotational potential surface for alkanes: Basis set and electron correlation effects on the conformations of n-butane

TL;DR: In this article, the rotational potential surface of n-butane is explored by means of accurate ab initio molecular orbital methods, and complete geometry optimizations are performed to determine the structures of the two minima (trans and gauche) and the two transition states (C2 and C2v) at several theoretical levels.
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