Journal ArticleDOI
Bonded-atom fragments for describing molecular charge densities
TLDR
In this article, a general and natural choice is to share the charge density at each point among the several atoms in proportion to their free-atom densities at the corresponding distances from the nuclei.Abstract:
For quantitative description of a molecular charge distribution it is convenient to dissect the molecule into well-defined atomic fragments. A general and natural choice is to share the charge density at each point among the several atoms in proportion to their free-atom densities at the corresponding distances from the nuclei. This prescription yields well-localized bonded-atom distributions each of which closely resembles the molecular density in its vicinity. Integration of the atomic deformation densities — bonded minus free atoms — defines net atomic charges and multipole moments which concisely summarize the molecular charge reorganization. They permit calculation of the external electrostatic potential and of the interaction energy between molecules or between parts of the same molecule. Sample results for several molecules indicate a high transferability of net atomic charges and moments.read more
Citations
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Sensitivity analysis and uncertainty calculation for dispersion corrected density functional theory
TL;DR: While DFT‐Ds are exact at asymptotically large distances, their damping functions are shown to play a significant role in binding geometries and can also aid the development of future dispersion corrections.
Journal ArticleDOI
Information Theoretic Approach to Fluctuations and Electron Flows between Molecular Fragments
TL;DR: In this article, an information theoretic approach to instantaneous electron distributions between molecular subsystems is developed by following the thermodynamic theory of fluctuations and irreversible processes, based on the stockholder partitioning, defining the equilibrium distributions of electrons among subsystems.
Journal ArticleDOI
Information theoretic approach to molecular and reactive systems
TL;DR: In this paper, the stockholder partitioning of the molecular electron density into fragment densities is reexamined in terms of the variational principles for alternative measures of the minimum information distance between the subsystem densities and promolecule electron distribution, for which the Hirshfeld scheme represents the optimum division.
Journal ArticleDOI
Single−sided fluorine–functionalized graphene: A metal–free electrocatalyst with high efficiency for oxygen reduction reaction
TL;DR: In this paper, the potential of single-sided chemically functionalized graphene by various functional groups as the metal-free electrocatalyst for oxygen reduction reaction in alkaline media was explored by means of density functional theory computations.
Journal ArticleDOI
Partial communication channels of molecular fragments and their entropy/information indices
TL;DR: In this article, the additive decomposition of the global entropy/information indices into corresponding quantities characterizing the partial communication channels of the embedded molecular fragments is examined, which represent alternative communication networks of the constituent fragments in the molecule, which fully take into account the internal and external (between the molecular fragment and its molecular environment) communications.
References
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Journal ArticleDOI
Electronic Structures of Molecules XI. Electroaffinity, Molecular Orbitals and Dipole Moments
TL;DR: In this article, the authors show how electroaffinity and other data can be used in the approximate determination of the polarities of molecular orbitals and so of bonds, the results being expressed both in terms of coefficients in LCAO molecular orbits and the effective charges transferred.
Journal ArticleDOI
Properties of atoms in molecules. I. Proposed definition of the charge on an atom in a molecule
Peter Politzer,Roger R. Harris +1 more
Journal ArticleDOI
Analysis of Charge Distributions: Hydrogen Fluoride
C. W. Kern,Martin Karplus +1 more
TL;DR: In this article, a series of single-determinant SCF-LCAO-MO wavefunctions were used to study the changes that occur in the electron density as the Hartree-Fock solution is approached.