Binding Regions in Diatomic Molecules

Berlin, T. H.

doi:10.1063/1.1748161

Cited by 280 publications

(91 citation statements)

References 3 publications

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“…Because of immense debt which chemistry owes to the classical model of molecule as composed of directionally oriented and well localized chemical bonds, it is not surprising that a lot of effort was and still is devoted to its reconciliation with the quantum mechanical description in terms of delocalized wave functions. [2][3][4][5][6][7][8][9][10][11][12][13][14][15][16][17][18] One of the promising procedures which indeed seem to provide the desired link between the classical and quantum chemical description of chemical bonding is the approach based on the so-called electron localization function (ELF). [19][20][21][22] This function allows the unique partitioning of the molecule into disjunct domains, which indeed are reminiscent of classical chemical bonds.…”

Section: Introductionmentioning

confidence: 99%

Electron pairing and chemical bonds: Pair localization in ELF domains from the analysis of domain averaged Fermi holes

Ponec

Chaves

2006

J Comput Chem

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This article reports the application of a recently proposed formalism of domain averaged Fermi holes to the problem of the localization of electron pairs in electron localization function (ELF) domains and its possible implications for the electron pair model of chemical bond. The main focus was on the systems, such as H 2 O or N 2 , in which the ''unphysical'' population of ELF domains makes the parallel between these domains and chemical bond questionable. On the basis of the results of the Fermi-hole analysis, we propose that the above problems could be due to the fact that in some cases the boundaries of the ELF domains need not be determined precisely enough.

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Section: Introductionmentioning

confidence: 99%

Electron pairing and chemical bonds: Pair localization in ELF domains from the analysis of domain averaged Fermi holes

Ponec

Chaves

2006

J Comput Chem

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“…It does not go with the same power of the density, and so certainly the way not to handle it is to just put a constant in front and say it is somewhere between 2=3 and 1." Feynman, 1939) (see the Appendix) 11 considered forces in molecules, and Berlin (1951) developed this picture to separate space near a diatomic molecule into "binding" and "antibinding" regions according to the sign of the electrostatic interaction between the nuclei and the local electron charge distribution. The Hellmann-Feynman equations are exact only for the exact wave function of the system.…”

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confidence: 99%

Density functional theory: Its origins, rise to prominence, and future

2015

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In little more than 20 years, the number of applications of the density functional (DF) formalism in chemistry and materials science has grown in an astonishing fashion. The number of publications alone shows that DF calculations make up a huge success story, and many younger colleagues are surprised to learn that the widespread application of density functional methods, particularly in chemistry, began only after 1990. This is indeed unexpected, because the origins are usually traced to the papers of Hohenberg, Kohn, and Sham more than a quarter of a century earlier. The DF formalism, its applications, and prospects were reviewed for this journal in 1989. About the same time, the combination of DF calculations with molecular dynamics promised to provide an efficient way to study structures and reactions in molecules and extended systems. This paper reviews the development of density-related methods back to the early years of quantum mechanics and follows the breakthrough in their application after 1990. The two examples from biochemistry and materials science are among the many current applications that were simply far beyond expectations in 1990. The reasons why-50 years after its modern formulation and after two decades of rapid expansionsome of the most cited practitioners in the field are concerned about its future are discussed.

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“…18 This is the main difference with respect to QTAIM, which instead is a rigid partition of the molecular space. The other major difference is that Hirshfeld or stockholder partition is not quantum mechanical as the promolecule has no precise quantum mechanical meaning, despite some papers (107) which discuss it within a reappraisal of Berlin's theorem (108).…”

Section: Hirshfeld Analysis and Conceptual Dftmentioning

confidence: 99%

Modern charge density studies: the entanglement of experiment and theory

Macchi

2013

Crystallography Reviews

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This tutorial review article is intended to provide a general guidance to a reader interested to learn about the methodologies to obtain accurate electron density mapping in molecules and crystalline solids, from theory or from experiment, and to carry out a sensible interpretation of the results, for chemical, biochemical or materials science applications. The review mainly focuses on X-ray diffraction techniques and refinement of experimental models, in particular multipolar models. Neutron diffraction, which was widely used in the past to fix accurate positions of atoms, is now used for more specific purposes. The review illustrates three principal analyses of the experimental or theoretical electron density, based on quantum chemical, semi-empirical or empirical interpretation schemes, such as the Quantum Theory of Atoms in Molecules, the semi-classical evaluation of interaction energies and the Hirshfeld analysis. In particular, it is shown that a simple topological analysis based on a partition of the electron density cannot alone reveal the whole nature of chemical bonding. More information based on the pair density is necessary. A connection between quantum mechanics and observable quantities is given in order to provide the physical grounds to explain the observations and to justify the interpretations.

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Binding Regions in Diatomic Molecules

Cited by 280 publications

References 3 publications

Electron pairing and chemical bonds: Pair localization in ELF domains from the analysis of domain averaged Fermi holes

Electron pairing and chemical bonds: Pair localization in ELF domains from the analysis of domain averaged Fermi holes

Density functional theory: Its origins, rise to prominence, and future

Modern charge density studies: the entanglement of experiment and theory

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