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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Entropy descriptors of the chemical bond in information theory. I. Basic concepts and relations
TL;DR: In this article, the average uncertainties of the information theory characterizing the communication channels are summarized, and the molecular system in atomic resolution is interpreted as the communication channel, in which signals of the electron allocations to constituent atoms are propagated from the molecular input (source) to the molecular output (receiver) via the system chemicals bonds.
Journal ArticleDOI
Applications of the Information Theory to Problems of Molecular Electronic Structure and Chemical Reactivity
TL;DR: In this paper, a survey of the information theory basis of the Hirshfeld partitioning of molecular electron densities, its generalization to many electron probabilities, the local information distance analysis of molecular charge distributions, the charge transfer descriptors of the donor-acceptor reactive systems, the elements of a "thermodynamic" description of the molecular charge displacements, both vertical and horizontal, with the entropic representation description provided by information theory.
Journal ArticleDOI
A first-principles study of the dielectric properties of TiO2 polymorphs
TL;DR: In this paper, the authors present an analysis of the dielectric properties of the three polymorphs of TiO2 (rutile, anatase and brookite phases), using ab initio time-dependent density functional perturbation theory based on the Vignale-Kohn functional.
Journal ArticleDOI
Structural growth behavior and polarizability of CdnTen (n=1–14) clusters
TL;DR: The lowest-energy structures of Cd(n)Te( n) (n=1-14) clusters have been studied by an unbiased simulated annealing search using first-principles molecular dynamics along with local optimization of "handmade" structures using density functional theory.
Journal ArticleDOI
Contemporary X-ray electron-density studies using synchrotron radiation
Mads R. V. Jørgensen,Venkatesha R. Hathwar,Niels Bindzus,Nanna Wahlberg,Yu-Sheng Chen,Jacob Overgaard,Bo B. Iversen +6 more
TL;DR: The use of synchrotron radiation for experimental electron-density determination during the last decade is reviewed and possible future directions of this field are examined.
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.