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
Citations
More filters
Journal ArticleDOI
Theoretical Thermodynamics for Large Molecules: Walking the Thin Line between Accuracy and Computational Cost
Tobias Schwabe,Stefan Grimme +1 more
TL;DR: The basic theoretical ideas behind the approaches are the spin-component-scaled Møller-Plesset perturbation theory (SCS-MP2) and double-hybrid density functionals (DHDF).
Journal ArticleDOI
Mechanism of C-H bond activation/C-C bond formation reaction between diazo compound and alkane catalyzed by dirhodium tetracarboxylate
TL;DR: In this article, the B3LYP density functional studies on the dirhodium tetracarboxylate-catalyzed C-H bond activation/C-C bond formation reaction of a diazo compound with an alkane revealed the energetics and the geometry of important intermediates and transition states in the catalytic cycle.
Journal ArticleDOI
Red- versus Blue-Shifting Hydrogen Bonds: Are There Fundamental Distinctions?
Steve Scheiner,Tapas Kar +1 more
TL;DR: The OH covalent bond of conventional hydrogen bonds of the OH···O type undergoes a lengthening as a result of the complex formation, and the OH stretching frequency shifts to the red.
Journal ArticleDOI
Tautomerism and protonation of guanine and cytosine. implications in the formation of hydrogen-bonded complexes
TL;DR: In this paper, a complete and accurate picture of tautomerism and protonation of nucleic acid bases has been provided by using high level ab initio calculations with inclusion of correlation effects at the Moller−Plesset level.