Premium
Shape‐dependent molecular polarizabilities
Author(s) -
Apell S. Peter,
Sabin John R.,
Trickey S. B.,
Oddershede J.
Publication year - 2001
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.1616
Subject(s) - polarizability , anisotropy , van der waals force , scaling , ellipsoid , molecular geometry , physics , molecule , series (stratigraphy) , statistical physics , chemistry , molecular physics , quantum mechanics , geometry , mathematics , paleontology , astronomy , biology
In a series of papers we have considered the overall effects of geometrical shape on molecular electronic properties. Molecules are mapped into ellipsoids, based on tabulated bond lengths and van der Waals radii. The main advantage of the approach is to make predictions of the influence of shape itself on important physical properties and their trends, particularly for systems which are computationally difficult or time‐consuming. The results include insight into the effect of shape on molecular stopping anisotropy, stopping in ultra‐thin films, and anisotropic Compton profiles. In this paper we extend the treatment to polarizability anisotropies and to the scaling of the polarizability of long objects in terms of the number of basic building blocks. © 2001 John Wiley & Sons, Inc. Int J Quantum Chem, 2001