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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Electrostatic energy in the effective fragment potential method: Theory and application to benzene dimer
TL;DR: Electrostatic energy within the effective fragment potential (EFP) method is evaluated and it is shown that EFP with inclusion of the electrostatic damping term performs very well compared to the high‐level coupled cluster singles, doubles, and perturbative triples method.
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Describing Both Dispersion Interactions and Electronic Structure Using Density Functional Theory: The Case of Metal-Phthalocyanine Dimers
TL;DR: The approach is based on adding the leading interatomic London dispersion term via pairwise ion-ion interactions to a suitably chosen nonempirical hybrid functional and finds that both the PBE-hybrid+vdW functional and the M06 functional predict the electronic structure and the equilibrium geometry well, but with significant differences in the binding energy and in their asymptotic behavior.
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Benchmark calculations of water–acene interaction energies: Extrapolation to the water–graphene limit and assessment of dispersion–corrected DFT methods
TL;DR: Several popular dispersion-corrected DFT methods are applied to the water-acene systems and the resulting interacting energies are compared to results of the DFT-SAPT calculations in order to assess their performance.
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Nitrogen electroreduction performance of transition metal dimers embedded into N-doped graphene: a theoretical prediction
TL;DR: In this paper, the performance of various binary transition metals dispersed in nitrogen-doped porous graphene (NPG) for the electrocatalytic nitrogen reduction reaction (eNRR) under ambient conditions using sustainable energy sources is investigated.
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.