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Theory of nonlinear optical properties of phenyl-substituted polyacetylenes

DSpace at IIT Bombay

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Title Theory of nonlinear optical properties of phenyl-substituted polyacetylenes
 
Creator SHUKLA, A
 
Subject disubstituted acetylene polymers
conjugated polymers
states
electroluminescence
susceptibilities
scattering
resonances
 
Description 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.
 
Publisher AMERICAN PHYSICAL SOC
 
Date 2011-07-17T22:04:22Z
2011-12-26T12:50:31Z
2011-12-27T05:35:41Z
2011-07-17T22:04:22Z
2011-12-26T12:50:31Z
2011-12-27T05:35:41Z
2004
 
Type Article
 
Identifier PHYSICAL REVIEW B, 69(16), -
1098-0121
http://dx.doi.org/10.1103/PhysRevB.69.165218
http://dspace.library.iitb.ac.in/xmlui/handle/10054/4851
http://hdl.handle.net/10054/4851
 
Language en