Shape-dependent molecular polarizabilities

Citation
Sp. Apell et al., Shape-dependent molecular polarizabilities, INT J QUANT, 86(1), 2002, pp. 35-39
Citations number
21
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
ISSN journal
00207608 → ACNP
Volume
86
Issue
1
Year of publication
2002
Pages
35 - 39
Database
ISI
SICI code
0020-7608(20020105)86:1<35:SMP>2.0.ZU;2-T
Abstract
In a series of papers we have considered the overall effects of geometrical shape on molecular electronic properties. Molecules are mapped into ellips oids, based on tabulated bond lengths and van der Waals radii. The main adv antage of the approach is to make predictions of the influence of shape its elf on important physical properties and their trends, particularly for sys tems which are computationally difficult or time-consuming. The results inc lude insight into the effect of shape on molecular stopping anisotropy, sto pping in ultra-thin films, and anisotropic Compton profiles. In this paper we extend the treatment to polarizability anisotropies and to the scaling o f the polarizability of long objects in terms of the number of basic buildi ng blocks. (C) 2002 John Wiley & Sons, Inc.