Note on an Approximation Treatment for Many-Electron Systems
Chr. Møller,Milton S. Plesset +1 more
Reads0
Chats0
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
Citations
More filters
Journal ArticleDOI
Accurate structures and binding energies for small water clusters: The water trimer
TL;DR: In this article, the global minimum on the water trimer potential energy surface has been investigated by means of second-order Mo/ller-Plesset (MP2) perturbation theory employing the series of correlation-consistent basis sets aug-cc-pVXZ (X = D, T, Q, 5, 6), the largest of which contains 1329 basis functions.
Journal ArticleDOI
Tests of the MP2 Model and Various DFT Models in Predicting the Structures and B−N Bond Dissociation Energies of Amine−Boranes (X3C)mH3-mB−N(CH3)nH3-n (X = H, F; m = 0−3; n = 0−3): Poor Performance of the B3LYP Approach for Dative B−N Bonds
TL;DR: In this article, the authors show that the B3LYP model performs poorly in predicting the structures and B−N bond dissociation energies of amine−boranes (X3C)mH3mB−N(CH3)nH3-n (X = H, F, m = 0−3; n = 0 −3).
Journal ArticleDOI
Ab initio molecular dynamics study of carbon dioxide and bicarbonate hydration and the nucleophilic attack of hydroxide on CO2.
TL;DR: The standard state, aqueous phase free energy difference associated with the reaction CO2+OH--->HCO3- is computed after correcting AIMD energies with MP2 results, and predictions are in good agreement with experiments.
Journal ArticleDOI
The nature of excess electrons in anatase and rutile from hybrid DFT and RPA
TL;DR: Computed activation energies for polaron hopping and delocalization clearly show that anatase and rutile might have different charge transport mechanisms, and suggest RPA on top on hybrid orbitals, as a suitable method to study the rich chemistry and physics of TiO2.
Journal ArticleDOI
A benchmark theoretical study of the electron affinities of benzene and linear acenes
TL;DR: A benchmark theoretical determination of the electron affinities of benzene and linear oligoacenes ranging from naphthalene to hexacene is presented, using the principles of a focal point analysis.