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
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Hydroxyl radical dominated degradation of aquatic sulfamethoxazole by Fe0/bisulfite/O2: Kinetics, mechanisms, and pathways
TL;DR: Four possible SMX degradation pathways were accordingly proposed in the Fe0/S(IV)/O2 system based on experimental methods and DFT calculation to reveal special reactive sites on SMX for radicals attacking and predicted intermediates.
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Exploration of High-Performance Single-Atom Catalysts on Support M1/FeOx for CO Oxidation via Computational Study
TL;DR: Qiao et al. as mentioned in this paper systemically examined various single-atom catalysts M1/FeOx (M = Au, Rh, Pd, Co, Cu, Ru and Ti) by means of density functional theory computations, aiming at developing even more efficient and low-cost nanocatalysts for CO oxidation.
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Electrostatic decoupling of periodic images of plane‐wave‐expanded densities and derived atomic point charges
TL;DR: In this article, the density of a molecule expanded in plane waves is decoupled from its periodic images using a fit to atom-centered Gaussians, which reproduces the long-range electrostatic potential of the original density.
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Metal-Organic Framework Nodes as Nearly Ideal Supports for Molecular Catalysts: NU-1000- and UiO-66-Supported Iridium Complexes
Dong Yang,Samuel O. Odoh,Timothy C. Wang,Omar K. Farha,Joseph T. Hupp,Christopher J. Cramer,Laura Gagliardi,Bruce C. Gates +7 more
TL;DR: Density functional theory calculations provide structural results that are in good agreement with infrared and X-ray absorption fine-structure spectra and the catalytic activity and selectivity of the species initially present as Ir(C2H4)2 for ethylene hydrogenation and dimerization were investigated both experimentally and computationally.
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On the mapping of electrostatic properties from bragg diffraction data
TL;DR: In this article, several relations are given that allow the direct mapping of electrostatic properties from X-ray structure factors, including the electrostatic potential, electric force fields, electric field gradients, electron density, gradient of the electric field-gradient and gradient of electron density.
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
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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.