Charge redistribution and electronic polarization in organic molecular crystals

Authors
Soos, ZG Tsiper, EV Pascal, RA
Citation
Zg. Soos et al., Charge redistribution and electronic polarization in organic molecular crystals, CHEM P LETT, 342(5-6), 2001, pp. 652-658
Citations number
25
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
CHEMICAL PHYSICS LETTERS
ISSN journal
00092614 → ACNP
Volume
342
Issue
5-6
Year of publication
2001
Pages
652 - 658
Database
ISI
SICI code
0009-2614(20010720)342:5-6<652:CRAEPI>2.0.ZU;2-T
Abstract
The electronic polarization of organic molecular crystals is obtained using the atom-atom polarizability tensor and charge redistribution in addition to previous theory based on induced dipoles. The dielectric tensors of anth racene and perylenetetracarboxylic acid dianhydride (PTCDA) crystals are su ccessfully related to molecular polarizabilities. (C) 2001 Elsevier Science B.V. All rights reserved.