Numerical computation of critical properties and atomic basins from 3D grid electron densities

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dc.creatorKatan, C.
dc.creatorRabiller, P.
dc.creatorLecomte, C.
dc.creatorGuezo, M.
dc.creatorOison, V.
dc.creatorSouhassou, M.
dc.date2002-05-29
dc.date2003-02-24
dc.date.accessioned2026-07-07T05:47:37Z
dc.date.available2026-07-07T05:47:37Z
dc.descriptionInteGriTy is a software package that performs topological analysis following AIM approach on electron densities given on 3D grids. Use of tricubic interpolation is made to get the density, its gradient and hessian matrix at any required position. Critical points and integrated atomic properties have been derived from theoretical densities calculated for the compounds NaCl and TTF-2,5Cl2BQ, thus covering the different kinds of chemical bonds: ionic, covalent, hydrogen bonds and other intermolecular contacts.
dc.description25 pages, 9 figures
dc.identifierhttps://arxiv.org/abs/physics/0205082
dc.identifierhttp://arxiv.org/abs/physics/0205082
dc.identifierJ. Appl. Cryst. 36, pp65-73, 2003
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/84723
dc.subjectChemical Physics
dc.subjectComputational Physics
dc.titleNumerical computation of critical properties and atomic basins from 3D grid electron densities
dc.typetext

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