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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Adsorption of transition-metal atoms on boron nitride nanotube: a density-functional study.
Xiaojun Wu,Xiao Cheng Zeng +1 more
TL;DR: It is found that many transition-metal atoms can be chemically adsorbed on the outer surface of the BN nanotubes and that the adsorption process is typically exothermic.
Journal ArticleDOI
Atoms in molecules, an axiomatic approach. I. Maximum transferability
TL;DR: In this article, an axiomatic basis for the concept of an atom within a molecule, with particular emphasis devoted to the definition of transferability and the atomic description of Hirshfeld, is presented.
Journal ArticleDOI
Theoretical Analysis of the Terahertz Spectrum of the High Explosive PETN
TL;DR: Comparison of the isolated-molecule and solid-state normal-mode calculations for a series of density functionals reveals the extent to which the inclusion of crystal-packing interactions and the relative motions between molecules are required for correctly reproducing the vibrational structure of solid- state THz spectra.
Journal ArticleDOI
Automatic numerical integration techniques for polyatomic molecules
TL;DR: In this article, a new algorithm for the generation of 3D grids for the numerical evaluation of multicenter molecular integrals in density functional theory is described, which is very reliable in the sense that, given a relative tolerance e, it can approximate multicenter integrals with relative errors smaller than e.
Journal ArticleDOI
Charge constrained density functional molecular dynamics for simulation of condensed phase electron transfer reactions
TL;DR: A plane-wave basis set implementation of charge constrained density functional molecular dynamics (CDFT-MD) for simulation of electron transfer reactions in condensed phase systems and investigates the dependence of the constrained energy and of the energy gap on the definition of the charge.
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.