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- Atoms_in_molecules abstract "The Quantum Theory of Atoms in Molecules (QTAIM) is a model of molecular and condensed matter electronic systems (such as crystals) in which the principal objects of molecular structure - atoms and bonds - are natural expressions of a system's observable electron density distribution function. An electron density distribution of a molecule is a probability distribution that describes the average manner in which the electronic charge is distributed throughout real space in the attractive field exerted by the nuclei. According to QTAIM, molecular structure is revealed by the stationary points of the electron density together with the gradient paths of the electron density that originate and terminate at these points. QTAIM was primarily developed by Professor Richard Bader and his research group at McMaster University over the course of decades, beginning with analyses of theoretically calculated electron densities of simple molecules in the early 1960s and culminating with analyses of both theoretically and experimentally measured electron densities of crystals in the 90s. The development of QTAIM was driven by the assumption that, since the concepts of atoms and bonds have been and continue to be so ubiquitously useful in interpreting, classifying, predicting and communicating chemistry, they should have a well-defined physical basis.QTAIM recovers the central operational concepts of the molecular structure hypothesis, that of a functional grouping of atoms with an additive and characteristic set of properties, together with a definition of the bonds that link the atoms and impart the structure. QTAIM defines chemical bonding and structure of a chemical system based on the topology of the electron density. In addition to bonding, AIM allows the calculation of certain physical properties on a per-atom basis, by dividing space up into atomic volumes containing exactly one nucleus, which acts as a local attractor of the electron density. In QTAIM an atom is defined as a proper open system, i.e. a system that can share energy and electron density, which is localized in the 3D space. The mathematical study of these features is usually referred to in the literature as charge density topology. QTAIM rests on the fact that the dominant topological property of the vast majority of electron density distributions is the presence of strong maxima that occur exclusively at the nuclei, certain pairs of which are linked together by ridges of electron density. In terms of an electron density distribution's gradient vector field, this corresponds to a complete, non-overlapping partitioning of a molecule into three-dimensional basins (atoms) that are linked together by shared two-dimensionalseparatrices (interatomic surfaces). Within each interatomic surface, the electron density is a maximum at the corresponding internuclear saddle point, which also lies at the minimum of the ridge between corresponding pair of nuclei, the ridge being defined by the pair of gradient trajectories (bond path) originating at the saddle point and terminating at the nuclei. Because QTAIM atoms are always bounded by surfaces having zero flux in the gradient vector field of the electrondensity, they have some unique quantum mechanical properties compared to other subsystem definitions, including unique electronic kinetic energy, the satisfaction of an electronic virial theorem analogous to the molecular electronic virial theorem and some interesting variational properties.QTAIM has gradually become a method for addressing possible questions regarding chemical systems, in a variety of situations hardly handled before by any other model or theory in Chemistry".
- Atoms_in_molecules thumbnail HydrogenhydrogenbondingE.svg?width=300.
- Atoms_in_molecules wikiPageExternalLink aim.tkgristmill.com.
- Atoms_in_molecules wikiPageExternalLink multiwfn.codeplex.com.
- Atoms_in_molecules wikiPageExternalLink www.aim2000.de.
- Atoms_in_molecules wikiPageExternalLink aim.
- Atoms_in_molecules wikiPageExternalLink index.htm.
- Atoms_in_molecules wikiPageExternalLink xd.chem.buffalo.edu.
- Atoms_in_molecules wikiPageID "2843479".
- Atoms_in_molecules wikiPageLength "9688".
- Atoms_in_molecules wikiPageOutDegree "42".
- Atoms_in_molecules wikiPageRevisionID "692546695".
- Atoms_in_molecules wikiPageWikiLink Agostic_interaction.
- Atoms_in_molecules wikiPageWikiLink Anthracene.
- Atoms_in_molecules wikiPageWikiLink Atom.
- Atoms_in_molecules wikiPageWikiLink Attractor.
- Atoms_in_molecules wikiPageWikiLink Biphenyl.
- Atoms_in_molecules wikiPageWikiLink Bond_length.
- Atoms_in_molecules wikiPageWikiLink Calorie.
- Atoms_in_molecules wikiPageWikiLink Category:Chemical_bonding.
- Atoms_in_molecules wikiPageWikiLink Category:Quantum_chemistry.
- Atoms_in_molecules wikiPageWikiLink Chemical_bond.
- Atoms_in_molecules wikiPageWikiLink Chemistry.
- Atoms_in_molecules wikiPageWikiLink Chlorine.
- Atoms_in_molecules wikiPageWikiLink Chrysene.
- Atoms_in_molecules wikiPageWikiLink Crystal.
- Atoms_in_molecules wikiPageWikiLink Crystal_structure.
- Atoms_in_molecules wikiPageWikiLink Delocalized_electron.
- Atoms_in_molecules wikiPageWikiLink Dihedral_angle.
- Atoms_in_molecules wikiPageWikiLink Dihydrogen_bond.
- Atoms_in_molecules wikiPageWikiLink Electron_density.
- Atoms_in_molecules wikiPageWikiLink Electron_shell.
- Atoms_in_molecules wikiPageWikiLink Energy.
- Atoms_in_molecules wikiPageWikiLink In_silico.
- Atoms_in_molecules wikiPageWikiLink Isomer.
- Atoms_in_molecules wikiPageWikiLink Joule.
- Atoms_in_molecules wikiPageWikiLink Metallic_hydrogen.
- Atoms_in_molecules wikiPageWikiLink Mole_(unit).
- Atoms_in_molecules wikiPageWikiLink Molecular_geometry.
- Atoms_in_molecules wikiPageWikiLink Phenanthrene.
- Atoms_in_molecules wikiPageWikiLink Pi_bond.
- Atoms_in_molecules wikiPageWikiLink Polycyclic_aromatic_hydrocarbon.
- Atoms_in_molecules wikiPageWikiLink Quantum_chemistry.
- Atoms_in_molecules wikiPageWikiLink Richard_Bader.
- Atoms_in_molecules wikiPageWikiLink Scientific_modelling.
- Atoms_in_molecules wikiPageWikiLink Stationary_point.
- Atoms_in_molecules wikiPageWikiLink Steric_effects.
- Atoms_in_molecules wikiPageWikiLink Tetracene.
- Atoms_in_molecules wikiPageWikiLink Three-dimensional_space_(mathematics).
- Atoms_in_molecules wikiPageWikiLink Topology.
- Atoms_in_molecules wikiPageWikiLink Van_der_Waals_radius.
- Atoms_in_molecules wikiPageWikiLink X-ray_crystallography.
- Atoms_in_molecules wikiPageWikiLink File:HydrogenhydrogenbondingE.svg.
- Atoms_in_molecules wikiPageWikiLinkText "AIM".
- Atoms_in_molecules wikiPageWikiLinkText "Atoms in molecules".
- Atoms_in_molecules wikiPageWikiLinkText "atoms in molecules".
- Atoms_in_molecules wikiPageWikiLinkText "quantum theory of atoms in molecules".
- Atoms_in_molecules subject Category:Chemical_bonding.
- Atoms_in_molecules subject Category:Quantum_chemistry.
- Atoms_in_molecules hypernym Model.
- Atoms_in_molecules type Person.
- Atoms_in_molecules type Mechanic.
- Atoms_in_molecules type Redirect.
- Atoms_in_molecules comment "The Quantum Theory of Atoms in Molecules (QTAIM) is a model of molecular and condensed matter electronic systems (such as crystals) in which the principal objects of molecular structure - atoms and bonds - are natural expressions of a system's observable electron density distribution function.".
- Atoms_in_molecules label "Atoms in molecules".
- Atoms_in_molecules sameAs Q2869600.
- Atoms_in_molecules sameAs Átomos_en_moléculas.
- Atoms_in_molecules sameAs Atoms_in_Molecules.
- Atoms_in_molecules sameAs Átomos_em_moléculas.
- Atoms_in_molecules sameAs m.0869p1.
- Atoms_in_molecules sameAs Q2869600.
- Atoms_in_molecules sameAs 分子中的原子理论.
- Atoms_in_molecules wasDerivedFrom Atoms_in_molecules?oldid=692546695.
- Atoms_in_molecules depiction HydrogenhydrogenbondingE.svg.
- Atoms_in_molecules isPrimaryTopicOf Atoms_in_molecules.