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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Hirshfeld partitioning of the electron density: atomic dipoles and their relation with functional group properties.
TL;DR: Atomic dipole moments, derived within the Hirshfeld partitioning of the molecular electron density, have been studied for compounds of the type HX and ClX, for a series of functional groups X frequently encountered in organic molecules.
Journal ArticleDOI
Atomistic theoretical models for nanoporous hybrid materials
TL;DR: In this article, the current status of both periodic and non-periodic quantum mechanics, as well as molecular mechanics, are considered, focusing on the peculiarities of an application on hybrid frameworks.
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Experimental and Theoretical Study of the Interaction of CO2 with α-Al2O3
TL;DR: In this article, density functional molecular cluster calculations are combined with X-ray photoelectron spectroscopy (XPS), quadrupolar mass spectrometry (QMS), and diffuse reflectance infrared Fourier transform (IRFT).
Journal ArticleDOI
Density Functional Theory Study of Single-Atom V, Nb, and Ta Catalysts on Graphene and Carbon Nitride for Selective Nitrogen Reduction
TL;DR: In this article, the density functional theory is applied to the single-atom catalysts (SAC) for the sustainable production of NH3 in a single-antenna setup.
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.