Note on an Approximation Treatment for Many-Electron Systems
Chr. Møller,Milton S. Plesset +1 more
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.read more
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Ab initio calculation of bowl, cage, and ring isomers of C 20 and C 20
TL;DR: Good reliability in predicting the energy ordering renders the hybrid PBE method a leading choice for predicting relative stability among large-sized carbon clusters and other carbon nanostructures (e.g., finite-size carbon nanotubes, nano-onions, or nanohorns).
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Geometric Structure and Torsional Potential of Biisothianaphthene. A Comparative DFT and ab Initio Study
TL;DR: In this paper, a study of the torsional potential of biisothianaphthene and compare it to that of bithiophene is performed at the ab initio and semi-empirical Hartree−Fock (HF), ab- initio post-Hartree− Fock, and density functional theory (DFT) levels.
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Criegee Intermediate–Alcohol Reactions, A Potential Source of Functionalized Hydroperoxides in the Atmosphere
Max R. McGillen,Basile F. E. Curchod,Rabi Chhantyal-Pun,Joseph M. Beames,Nathan A. I. Watson,M. Anwar H. Khan,Laura McMahon,Dudley E. Shallcross,Andrew J. Orr-Ewing +8 more
TL;DR: In this article, a combination of newly acquired laboratory data and global atmospheric chemistry and transport modelling is used to find that the reaction of Criegee intermediates with alcohols is occurring in Earth's atmosphere and may represent a sizeable source of functionalized hydroperoxides therein.
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Calculation of equilibrium stable isotope partition function ratios for aqueous zinc complexes and metallic zinc
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Variational energy functionals of the Green function and of the density tested on molecules
TL;DR: In this paper, the Luttinger-Ward functional is compared to the variational functional due to Klein, and the authors demonstrate that the variual property of the latter functional is inferior to that of the LUTtinger Ward functional.