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Title: Relating polarizability to volume, ionization energy, electronegativity, hardness, moments of momentum, and other molecular properties

Semiquantitative relationships between the mean static dipole polarizability and other molecular properties such as the volume, ionization energy, electronegativity, hardness, and moments of momentum are explored. The relationships are tested using density functional theory computations on the 1641 neutral, ground-state, organic molecules in the TABS database. The best polarizability approximations have median errors under 5%.
Authors:
;  [1]
  1. Department of Chemistry, University of New Brunswick, Fredericton, New Brunswick E3B 5A3 (Canada)
Publication Date:
OSTI Identifier:
22419794
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 141; Journal Issue: 7; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; DENSITY FUNCTIONAL METHOD; DIPOLES; GROUND STATES; HARDNESS; IONIZATION; MOLECULES; POLARIZABILITY