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
Tunneling lifetime of the ttc /VIp conformer of glycine in low-temperature matrices
TL;DR: Glycine (and glycine-N,N,O-d(3)) ttc/VIp was found to convert back to ttt/Ip in the dark by hydrogen-atom tunneling and is important to understand the lack of experimental observation of some computationally predicted conformers of glycine and other amino acids.
Journal ArticleDOI
A point-charge model for the nuclear quadrupole moment: Coupled-cluster, Dirac–Fock, Douglas–Kroll, and nonrelativistic Hartree–Fock calculations for the Cu and F electric field gradients in CuF
TL;DR: In this article, a point charge model for the nuclear quadrupole moment tensor (PCNQM) is developed in order to determine accurate electric field gradients (EFG) at the relativistic and correlated levels.
The electronegativity equalization method and the split charge equilibration applied to organic systems: parameterization, validation and comparison
TL;DR: An extensive benchmark of the electronegativity equalization method (EEM) and the split charge equilibration (SQE) model on a very diverse set of organic molecules is presented, showing several advantages over the original EEM.
Journal ArticleDOI
Computed redox potentials and the design of bioreductive agents.
TL;DR: The results are accurate to within 20 mV, suggesting that the theoretician should be able to manipulate redox potentials by successfully predicting structures with the appropriate value.
Book ChapterDOI
A Modern First-Principles View on Ligand Field Theory Through the Eyes of Correlated Multireference Wavefunctions
TL;DR: In this article, the effects of π-bonding (in Ni(L-L)2, L-L = ethyldithiocarbamate (Et2dtc−), 2,2,6,6-tetramethylheptane-3,5-dionato (DPM−), pentane-2,4 dionato, acac−, and M(acac)3 (MIII = Cr, Mn, respectively.