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About the evaluation of the local kinetic, potential and total energy densities in closed-shell interactions
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In this paper, the local kinetic G( r ), potential V( r ), and total energy densities, calculated at the critical points of 37 H⋯F closed-shell interactions by quantum mechanical methods, have been compared to their estimated values obtained by using an approximate evaluation of G(r ) and the local form of the virial theorem.About:
This article is published in Chemical Physics Letters.The article was published on 2001-03-23. It has received 367 citations till now. The article focuses on the topics: Virial theorem & Potential energy.read more
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From weak to strong interactions: A comprehensive analysis of the topological and energetic properties of the electron density distribution involving X–H⋯F–Y systems
TL;DR: In this paper, the topological and energetic properties of the electron density distribution ρ(r) of isolated pairwise H⋯F interaction have been theoretically calculated at several geometries and represented against the corresponding internuclear distances.
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Chemical bonding in crystals: new directions
TL;DR: In this article, the authors discuss the relationship between the particle localization function (ELF) and the Laplacian of the electron density, and the use of approximated ELF and LOL, as derived from the density functional form of the positive kinetic energy density.
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Relationships between interaction energy, intermolecular distance and electron density properties in hydrogen bonded complexes under external electric fields
TL;DR: In this paper, the hydrogen bond interaction energy (E HB ) of HF⋯HR (R = H, Li, Al, Cl, CCH) complexes under external electric fields is investigated in terms of the bonding distance and of several properties at the bond critical point.
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Halogen bonding: Recent advances
TL;DR: Theoretical analyses, statistical studies, and experimental electron density determinations converge to describe halogen bonding as a relatively weak structure directing tool, when compared with hydrogen bonding as mentioned in this paper.
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Universal Features of the Electron Density Distribution in Hydrogen‐Bonding Regions: A Comprehensive Study Involving H⋅⋅⋅X (X=H, C, N, O, F, S, Cl, π) Interactions
TL;DR: Topological analyses of the theoretically calculated electron densities for a large set of 163 hydrogen-bonded complexes show that HX interactions can be classified in families according to X (X=atom or pi orbital), and theoretical dependencies can be applied to the analysis of the experimental electron density for detecting either unconventional hydrogen bonds or problems in the modelling of the Experimental electron density.
References
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Book
Atoms in molecules : a quantum theory
TL;DR: In this article, the quantum atom and the topology of the charge desnity of a quantum atom are discussed, as well as the mechanics of an atom in a molecule.
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Self‐consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets
TL;DR: In this paper, a modified basis set of supplementary diffuse s and p functions, multiple polarization functions (double and triple sets of d functions), and higher angular momentum polarization functions were defined for use with the 6.31G and 6.311G basis sets.
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Hydrogen bond strengths revealed by topological analyses of experimentally observed electron densities
TL;DR: In this article, the topological properties of ρ(r) at the intermolecular critical points of 83 experimentally observed hydrogen bonds [X-H⋯O (X=C,N,O)], using accurate X-ray diffraction experiments, were analyzed.
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Calculation of the average properties of atoms in molecules. II
TL;DR: In this paper, an algorithm for the calculation of the average properties of an atom in a molecule is described. But this algorithm is restricted to the case where the atom is defined within the topological theory of molecular structure, a theory which defines atoms, bonds, structure and structural stability in terms of a system's charge distribution.
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On the Possibility of Kinetic Energy Density Evaluation from the Experimental Electron-Density Distribution
TL;DR: In this article, a simple approach for the evaluation of the electronic kinetic energy density, G(r), from the experimental (multipole-fitted) electron density is proposed.