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

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

2002-05-29

arxiv.org/abs/physics/0205082v2

J. Appl. Cryst. 36, pp65-73, 2003

Physics

Chemical Physics

25 pages, 9 figures

Scientific paper

InteGriTy 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.

Affiliated with

Also associated with

No associations

Rating

Numerical computation of critical properties and atomic basins from 3D grid electron densities does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Numerical computation of critical properties and atomic basins from 3D grid electron densities, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Numerical computation of critical properties and atomic basins from 3D grid electron densities will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-169465