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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
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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Molecular Geometry of Benzaldehyde and Salicylaldehyde: A Gas-Phase Electron Diffraction and ab Initio Molecular Orbital Investigation

TL;DR: The molecular geometries of benzaldehyde and salicylaldehyde have been determined by gas phase electron diffraction and ab initio molecular orbital calculations at the MP2(FC)/6-31G* level.
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MP2 and DFT studies of the DNA rare base pairs: The molecular mechanism of the spontaneous substitution mutations conditioned by tautomerism of bases

TL;DR: In this paper, the structure and electronic properties of DNA base pairs containing the lactim forms of guanine (G*) or thymine (T*) as well as the imino forms of cytosine (C*) or adenine (A*) were investigated by ab initio MP2 and DFT methods.
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Evaluation of the H-Bonding Properties of CH...O Interactions Based upon NMR Spectra

TL;DR: In this paper, the authors examined whether the CH⋯O interaction constitutes a true H-bond from the perspective of calculated NMR chemical shieldings, and showed that the tensor components perpendicular to the H-Bond axis are more sensitive to formation of an Hbond than is the parallel analog.
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The 28-Electron Tetraatomic Molecules: N4, CN2O, BFN2, C2O2, B2F2, CBFO, C2FN, and BNO2. Challenges for Computational and Experimental Chemistry

TL;DR: In this paper, the energy properties of 28-electron tetraatomic molecules have been studied using coupled-cluster theory and a new triplet NNNN open-chain isomer has been established computationally.
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The Nature of the Binding of Au, Ag, and Pd to Benzene, Coronene, and Graphene: From Benchmark CCSD(T) Calculations to Plane-Wave DFT Calculations

TL;DR: It is demonstrated that the CCSD(T) benchmark binding energies for benzene–M complexes can be reproduced in plane-wave density functional theory calculations by including a fraction of the exact exchange and a nonempirical van der Waals correction (EE+vdW).
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