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

Type of publication Peer-reviewed
Publikationsform Original article (peer-reviewed)
Publication date 2014
Author Krawczuk Anna, Perez Daniel, Macchi Piero,
Project Properties of metal-organic materials from accurate electron density determination
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Original article (peer-reviewed)

Journal Journal of Applied Crystallography
Volume (Issue) 47
Page(s) 1452
Title of proceedings Journal of Applied Crystallography

Open Access

URL http://boris.unibe.ch/id/eprint/67487
Type of Open Access Repository (Green Open Access)

Abstract

This paper describes the program PolaBer, which calculates atomic polarizability 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).
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