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Charge density

About: Charge density is a(n) research topic. Over the lifetime, 20396 publication(s) have been published within this topic receiving 500443 citation(s).

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01 Jan 1990
Abstract: List of symbols 1. Atoms in chemistry 2. Atoms and the topology of the charge desnity 3. Molecular structure and its change 4. Mathematical models of structural change 5. The quantum atom 6. The mechanics of an atom in a molecule 7. Chemical models and the Laplacian of the charge density 8. The action principle for a quantunm subsystem Appendix - Tables of data Index

11,422 citations

Journal ArticleDOI
TL;DR: The SMD model may be employed with other algorithms for solving the nonhomogeneous Poisson equation for continuum solvation calculations in which the solute is represented by its electron density in real space, including, for example, the conductor-like screening algorithm.
Abstract: We present a new continuum solvation model based on the quantum mechanical charge density of a solute molecule interacting with a continuum description of the solvent. The model is called SMD, where the “D” stands for “density” to denote that the full solute electron density is used without defining partial atomic charges. “Continuum” denotes that the solvent is not represented explicitly but rather as a dielectric medium with surface tension at the solute−solvent boundary. SMD is a universal solvation model, where “universal” denotes its applicability to any charged or uncharged solute in any solvent or liquid medium for which a few key descriptors are known (in particular, dielectric constant, refractive index, bulk surface tension, and acidity and basicity parameters). The model separates the observable solvation free energy into two main components. The first component is the bulk electrostatic contribution arising from a self-consistent reaction field treatment that involves the solution of the nonho...

8,293 citations

Journal ArticleDOI
Abstract: A method is presented which utilizes the calculation of the molecular electrostatic potential or the electric field at a discrete number of preselected points to evaluate the environmental effects of a solvent on the properties of a molecular system. No limitations are imposed on the composition and dimension of the solute, on the goodness of the corresponding wavefunction, or on the shape of the cavity in the dielectric. Several levels of approximation, which evidence the effect of self-polarization of the system of surface charges, the influence of the tails of the solute charge distribution going beyond the limits of the cavity, and the effect of the polarization of the solute, are examined and discussed.

6,963 citations

Journal ArticleDOI
Abstract: An algorithm is presented for carrying out decomposition of electronic charge density into atomic contributions. As suggested by Bader [R. Bader, Atoms in Molecules: A Quantum Theory, Oxford University Press, New York, 1990], space is divided up into atomic regions where the dividing surfaces are at a minimum in the charge density, i.e. the gradient of the charge density is zero along the surface normal. Instead of explicitly finding and representing the dividing surfaces, which is a challenging task, our algorithm assigns each point on a regular (x,y,z) grid to one of the regions by following a steepest ascent path on the grid. The computational work required to analyze a given charge density grid is approximately 50 arithmetic operations per grid point. The work scales linearly with the number of grid points and is essentially independent of the number of atoms in the system. The algorithm is robust and insensitive to the topology of molecular bonding. In addition to two test problems involving a water molecule and NaCl crystal, the algorithm has been used to estimate the electrical activity of a cluster of boron atoms in a silicon crystal. The highly stable three-atom boron cluster, B3I is found to have a charge of ! 1.5 e, which suggests approximately 50% reduction in electrical activity as compared with three substitutional boron atoms.

5,741 citations

Journal ArticleDOI
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.

4,366 citations

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