Dissemin is shutting down on January 1st, 2025

Published in

International Union of Crystallography, Journal of Applied Crystallography, 4(47), p. 1452-1458, 2014

DOI: 10.1107/s1600576714010838

Links

Tools

Export citation

Search in Google Scholar

PolaBer: a program to calculate and visualize distributed atomic polarizabilities based on electron density partitioning

Journal article published in 2014 by Anna Krawczuk, Daniel Pérez, Piero Macchi ORCID
This paper is made freely available by the publisher.
This paper is made freely available by the publisher.

Full text: Download

Green circle
Preprint: archiving allowed
Green circle
Postprint: archiving allowed
Green circle
Published version: archiving allowed
Data provided by SHERPA/RoMEO

Abstract

This paper describes the program PolaBer , which calculates atomic polariz- ability tensors from electric field perturbations of a partitioned electron density distribution. Among many possible partitioning schemes, PolaBer is currently using the quantum theory of atoms in molecules and it is interfaced to programs that apply such a partitioning. The calculation of the atomic tensors follows the idea suggested by Keith [ The Quantum Theory of Atoms in Molecules: From Solid State to DNA and Drug Design , (2007), edited by C. F. Matta & R. J. Boyd. Weinheim: Wiley-VCH], which enables the removal of the intrinsic origin dependence of the atomic charge contributions to the molecular dipole moment. This scheme allows the export, within chemically equivalent functional groups, of properties calculated from atomic dipoles, such as for example the atomic polarizabilities. The software permits visualization of the tensors and calculation of straightforward optical properties of a molecule (like the molar refractive index) or a crystal (assuming the molecule in a given crystal lattice).