Journal ArticleDOI
Odd-electron .sigma. bonds
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This article is published in Journal of the American Chemical Society.The article was published on 1988-03-01. It has received 174 citations till now. The article focuses on the topics: Sigma bond.read more
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Journal ArticleDOI
Chemistry with ADF
G. te Velde,F.M. Bickelhaupt,Evert Jan Baerends,C. Fonseca Guerra,S. J. A. van Gisbergen,J.G. Snijders,T. Ziegler +6 more
TL;DR: The “Activation‐strain TS interaction” (ATS) model of chemical reactivity is reviewed as a conceptual framework for understanding how activation barriers of various types of reaction mechanisms arise and how they may be controlled, for example, in organic chemistry or homogeneous catalysis.
Book ChapterDOI
Kohn-Sham Density Functional Theory: Predicting and Understanding Chemistry
Journal ArticleDOI
A Systematic Failing of Current Density Functionals: Overestimation of Two-Center Three-Electron Bonding Energies
TL;DR: Several density functional theories, chosen among the most popular, are shown to systematically overestimate threeelectron bond dissociation energies in a series of model systems covering the full range of homonuclear three-electron X∴X bonds (X ) He, N, O, F, Ne, P, S, Cl, Ar) that can be found in organic cation radicals.
Journal ArticleDOI
Ground State of the (H2O)2+ Radical Cation: DFT versus Post-Hartree−Fock Methods
TL;DR: In this paper, the authors showed that the erroneous behavior of the density functionals for exchange may lead to wrong predictions for ground-state structures of systems with a three-electron bond.
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