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Advances in Physical Chemistry
Volume 2013 (2013), Article ID 905910, 8 pages
http://dx.doi.org/10.1155/2013/905910
Research Article

Theoretical Study on the Static (Hyper)Polarizabilities of α-t-Bu-ω-CN-Poly(methylphenyl)silane

Key Laboratory of Theoretical Chemistry of Environment, Ministry of Education, School of Chemistry and Environment, South China Normal University, Guangzhou 510006, China

Received 12 January 2013; Accepted 4 March 2013

Academic Editor: Bernard Kirtman

Copyright © 2013 Jing Li et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Abstract

The static linear and nonlinear optical properties of the σ-conjugated polymer α-t-Bu-ω-CN-poly(methylphenyl)silane (PMS) are studied at the Coupled-Perturbed Hartree-Fock (CPHF) level with 6-31+G(d) basis set. The calculated results reveal that the static first hyperpolarizabilities of this system increase with the main chain length and have a good agreement with experiments. The (hyper)polarizabilities per unit cell have been extrapolated to infinite chain limit and a comparison is made to those of polysilane and polyacetylene (PA). Besides, other structural properties depending on the σ-conjugated Si–Si skeleton length are investigated as well. Electron correlation effect is estimated and it turns out that the MP2 static first hyperpolarizability is about times larger than the corresponding CPHF value for the polymer with .