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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X-ray photoelectron spectroscopic investigation on the elemental chemical shifts in multiferroic BiFeO3 and its valence band structure
S. Mandal,Chandan Kumar Ghosh,Debabrata Sarkar,Uday Narayan Maiti,Kalyan Kumar Chattopadhyay +4 more
TL;DR: In this paper, a phenomenological rule based on the charge transfer, exists to predict the ionic/covalent character of the bonds in mixed oxides and is widely used to explain the binding energy shifts of cations compared to their simple oxides.
Journal ArticleDOI
A combined NMR/DFT study on the ion pair structure of [(PR12R2)Au(η2-3-hexyne)]BF4 complexes
Gianluca Ciancaleoni,Leonardo Belpassi,Francesco Tarantelli,Daniele Zuccaccia,Alceo Macchioni +4 more
TL;DR: This result is rationalized through relativistic DFT calculations, showing that the electronic properties of the P-ligand finely tune the charge accumulation on the alkyne and, consequently, its ability of attracting the anion.
Journal ArticleDOI
Stability of the complex generalized Hartree-Fock equations
TL;DR: This work reports the implementation of stability test of the complex GHF equations, along with an orbital update scheme should an instability be found, and applies the methodology to finding the local minima of several spin-frustrated hydrogen rings, as well as the non-collinear molecular magnet Cr3, illustrating the utility of the broken symmetry GHF method.
Journal ArticleDOI
Spin-polarized conceptual density functional theory study of the regioselectivity in ring closures of radicals.
Balazs Pinter,Balazs Pinter,F. De Proft,Veronique Van Speybroeck,Karen Hemelsoet,Michel Waroquier,Eduardo Chamorro,Tamás Veszprémi,Paul Geerlings +8 more
TL;DR: The regioselectivity of ring-forming radical reactions is investigated within the framework of the so-called spin-polarized conceptual density functional theory and it is shown that the experimentally observed regioseslectivities can be predicted using the spin- polarized Fukui functions for radical attack, f0NN(r).
Journal ArticleDOI
Charge Transport in Nanostructured Materials: Implementation and Verification of Constrained Density Functional Theory.
TL;DR: This work presents an implementation of constrained density functional theory (CDFT) for the calculation of parameters for charge transport in the hopping regime and verifies its implementation against literature results for molecular systems, and discusses the dependence of results on numerical parameters and the choice of localization potentials.
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.