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Title: Theory of nonlinear optical properties of phenyl-substituted polyacetylenes
Authors: SHUKLA, A
Keywords: Disubstituted Acetylene Polymers
Conjugated Polymers
Issue Date: 2004
Citation: PHYSICAL REVIEW B, 69(16), -
Abstract: In this paper we present a theoretical study of the third-order nonlinear optical properties of poly(diphenyl)polyacetylene (PDPA) pertaining to the third-harmonic-generation process. We study the aforesaid process in PDPA's using both the independent electron Huckel model, as well as correlated-electron Pariser-Parr-Pople (P-P-P) model. The P-P-P model based calculations were performed using various configuration-interaction (CI) methods such as the the multireference-singles-doubles CI and the quadruples-CI methods, and both the longitudinal and the transverse components of third-order susceptibilities were computed. The Huckel-model calculations were performed on oligo-PDPA's containing up to 50 repeat units, while correlated calculations were performed for oligomers containing up to ten unit cells. At all levels of theory, the material exhibits highly anisotropic nonlinear optical response, in keeping with its structural anisotropy. We argue that the aforesaid anisotropy can be divided over two natural energy scales: (a) the low-energy response is predominantly longitudinal and is qualitatively similar to that of polyenes, while (b) the high-energy response is mainly transverse, and is qualitatively similar to that of trans-stilbene.
ISSN: 1098-0121
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