Static polarizability of molecular materials: Environmental and vibrational contributions

Issue title: Computational aspects of electric polarizability calculations: Atoms, Molecules and clusters Part II

Article type: Research Article

Authors: Terenziani, Francesca^a | Painelli, Anna^{a; *} | Soos, Zoltan G.^b

Affiliations: [a] Dipartimento di Chimica GIAF Università di Parma, 43100 Parma, INSTM UdR Parma, Italy | [b] Department of Chemistry, Princeton University, Princeton, NJ 08544, USA

Correspondence: [*] Corresponding author. E-mail: [email protected].

Abstract: Modeling the dielectric behavior of molecular materials made up of large π-conjugated molecules is an interesting and complex task. Here we address linear polarizabilities, and the related dielectric constant, of molecular crystals and aggregates made up of closed-shell π-conjugated molecules with either a non-polar or largely polar ground-state, and also examine the behavior of mixed-valence (or charge-transfer) organic salts. We recognize important collective phenomena due to supramolecular interactions in materials with large molecular polarizabilities, and underline large vibrational contributions to the polarizability in materials with largely delocalized electrons.

Keywords: Static polarizability and dielectric constant, electron-vibration coupling, molecular materials, charge-transfer organic salts

DOI: 10.3233/JCM-2004-4411

Journal: Journal of Computational Methods in Sciences and Engineering, vol. 4, no. 4, pp. 703-720, 2004