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

2014
journal article
article
48
cris.lastimport.scopus2024-04-24T01:21:14Z
dc.abstract.enThis 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).pl
dc.affiliationWydział Chemii : Zakład Krystalochemii i Krystalofizykipl
dc.contributor.authorKrawczuk, Anna - 147389 pl
dc.contributor.authorPérez, Danielpl
dc.contributor.authorMacchi, Pieropl
dc.date.accessioned2015-06-12T07:10:19Z
dc.date.available2015-06-12T07:10:19Z
dc.date.issued2014pl
dc.description.number4pl
dc.description.physical1452-1458pl
dc.description.volume47pl
dc.identifier.doi10.1107/S1600576714010838pl
dc.identifier.eissn1600-5767pl
dc.identifier.issn0021-8898pl
dc.identifier.urihttp://ruj.uj.edu.pl/xmlui/handle/item/9486
dc.languageengpl
dc.language.containerengpl
dc.rights.licencebez licencji
dc.subtypeArticlepl
dc.titlePolaBer : a program to calculate and visualize distributed atomic polarizabilities based on electron density partitioningpl
dc.title.journalJournal of Applied Crystallographypl
dc.typeJournalArticlepl
dspace.entity.typePublication

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