STATIC DIPOLE POLARIZABILITIES AND HYPERPOLARIZABILITIES OF DICYANOPOLYACETYLENES

Authors
MIADOKOVA I KELLO V DIERCKSEN GHF
Citation
I. Miadokova et al., STATIC DIPOLE POLARIZABILITIES AND HYPERPOLARIZABILITIES OF DICYANOPOLYACETYLENES, Chemical physics letters, 287(5-6), 1998, pp. 509-514
Citations number
35
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
287
Issue
5-6
Year of publication
1998
Pages
509 - 514
Database
ISI
SICI code
0009-2614(1998)287:5-6<509:SDPAHO>2.0.ZU;2-8
Abstract
The basis set and electron correlation effects in calculations of stat ic dipole polarizabilities and second hyperpolarizabilities of the dic yanopolyacetylene series including C2N2, C4N2, C6N2, C8N2 and C10N2 ar e discussed. The effect of electron correlation was found to be relati vely small in calculations of dipole polarizabilities; however, values of the hyperpolarizabilities were increased by about 50% with respect to the SCF ones. (C) 1998 Elsevier Science B.V. All rights reserved.