Electron Density Geometry and the Quantum Theory of Atoms in Molecules [PDF]
The Journal of Physical Chemistry A, 2021 A novel form of charge density analysis, that of isosurface curvature redistribution, is formulated and applied to the toy problem of carbonyl oxygen activation in formaldehyde. The isosurface representation of the electron charge density allows us to incorporate the rigorous geometric constraints of closed surfaces towards the analysis and chemical ...
Timothy R. Wilson +2 more
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Quantum theory of atoms in molecules in condensed charge density space [PDF]
Canadian Journal of Chemistry, 2019 By leveraging the fundamental doctrine of the quantum theory of atoms in molecules — the partitioning of the electron charge density (ρ) into regions bounded by surfaces of zero flux — we map the gradient field of ρ onto a two-dimensional space called the gradient bundle condensed charge density ([Formula: see text]).
Wilson, Timothy R, Eberhart, Mark E
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Relativistic (SR‐ZORA) quantum theory of atoms in molecules properties
Journal of Computational Chemistry, 2016 The Quantum Theory of Atoms in Molecules (QTAIM) is used to elucidate the effects of relativity on chemical systems. To do this, molecules are studied using density‐functional theory at both the nonrelativistic level and using the scalar relativistic zeroth‐order regular approximation.
James S. M. Anderson +3 more
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Virial theorem in the Kohn–Sham density-functional theory formalism: Accurate calculation of the atomic quantum theory of atoms in molecules energies [PDF]
The Journal of Chemical Physics, 2009 A new approach for computing the atom-in-molecule [quantum theory of atoms in molecule (QTAIM)] energies in Kohn–Sham density-functional theory is presented and tested by computing QTAIM energies for a set of representative molecules. In the new approach, the contribution for the correlation-kinetic energy (Tc) is computed using the density-functional ...
Rodriguez, A. +3 more
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A problematic issue for atoms in molecules: Impact of (quasi-)degenerate states on Quantum Theory Atoms in Molecules and Hirshfeld-I properties [PDF]
Computational and Theoretical Chemistry, 2015 Abstract We examine the dependence of atomic properties derived from the Quantum Theory of Atoms in Molecules and the Hirshfeld-I method on the existence of (quasi-)degenerate states. As atomic charges are mostly used to quickly assess chemical reactivity using the molecular electrostatic potential, we computed the correct zeroth order density ...
Bultinck, Patrick +2 more
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Quantum Theory of Atom in Molecules Investigation Trinuclear Ruthenium: DFT Approach
Baghdad Science Journal, 2023 The topological indices of the "[(µ3-2, 5-dioxyocyclohexylidene)-bis ((2-hydrido)-nonacarbonyltriruthenium]” were studied within the quantum theory of atoms in the molecule (QTAIM), clusters are analyzed using the density functional theory (DFT). The estimated topological variables accord with prior descriptions of comparable transition metal complexes.
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Decomposition of Møller–Plesset Energies within the Quantum Theory of Atoms-in-Molecules
The Journal of Physical Chemistry A, 2018 We discuss two main approaches to decompose the Møller-Plesset perturbation theory molecular energies into atomic contributions within the interacting quantum atoms (IQA) formalism, as implemented in the programs Morphy and AIMAll. For this purpose, the so-called intraatomic energies (also known as self-energies) of a representative set of 55 small ...
Vincent Tognetti +4 more
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The strength of actinide–element bonds from the quantum theory of atoms-in-molecules
Dalton Transactions, 2015 Excellent correlation is found between standard QTAIM metrics and An–N bond lengths, and with N–N bond lengths and vibrational frequencies, but much poorer correlations exist with An–N and An–O interaction energies. Superior correlations are found between interaction energies and the change in the QTAIM charge on compound formation.
Huang, Qian-Rui +2 more
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Communications: Making density functional theory and the quantum theory of atoms in molecules converse: A local approach [PDF]
The Journal of Chemical Physics, 2010 A first (local) bridge between Kohn–Sham density functional theory and the quantum theory of atoms in molecules of Bader is built by means of a second order reduced density gradient expansion of the exchange-correlation energy density at a given bond critical point.
Vincent, Tognetti +2 more
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Charge Density Analysis of Actinide Compounds from the Quantum Theory of Atoms in Molecules and Crystals. [PDF]
J Phys Chem Lett, 2021 Cossard A +4 more
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