AB-INITIO NONLINEAR-OPTICAL PROPERTIES OF POLYACETYLENE FROM FINITE OLIGOMER CALCULATIONS

Authors
ROBINS KA KIM SJ TOTO JL HASAN M TOTO TT DEMELO CP KIRTMAN B
Citation
Ka. Robins et al., AB-INITIO NONLINEAR-OPTICAL PROPERTIES OF POLYACETYLENE FROM FINITE OLIGOMER CALCULATIONS, Synthetic metals, 71(1-3), 1995, pp. 1671-1674
Citations number
30
Categorie Soggetti
Physics, Condensed Matter","Metallurgy & Metallurigical Engineering
Journal title
Synthetic metals → ACNP
ISSN journal
03796779
Volume
71
Issue
1-3
Year of publication
1995
Pages
1671 - 1674
Database
ISI
SICI code
0379-6779(1995)71:1-3<1671:ANPOPF>2.0.ZU;2-Y
Abstract
A comprehensive ab initio quantum chemistry study of the linear and no nlinear optical properties of polyacetylene has been initiated using t he finite oligomer method. The various aspects taken into account incl ude: (1) extrapolation of properties to the infinite chain limit; (2) electron correlation; (3) distortion due to the coupling of vibrations with field-induced electronic polarization; and (4) non-resonant freq uency dispersion.