Theoretical Study on the Static (Hyper)Polarizabilities of α-t-Bu-ω-CN-Poly(methylphenyl)silane
Joint Authors
Peng, Liang
Gu, Feng Long
Li, Jing
Source
Advances in Physical Chemistry
Issue
Vol. 2013, Issue 2013 (31 Dec. 2013), pp.1-8, 8 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2013-03-31
Country of Publication
Egypt
No. of Pages
8
Main Subjects
Abstract EN
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 1.5~2.0 times larger than the corresponding CPHF value for the polymer with n≤6.
American Psychological Association (APA)
Li, Jing& Peng, Liang& Gu, Feng Long. 2013. Theoretical Study on the Static (Hyper)Polarizabilities of α-t-Bu-ω-CN-Poly(methylphenyl)silane. Advances in Physical Chemistry،Vol. 2013, no. 2013, pp.1-8.
https://search.emarefa.net/detail/BIM-506965
Modern Language Association (MLA)
Li, Jing…[et al.]. Theoretical Study on the Static (Hyper)Polarizabilities of α-t-Bu-ω-CN-Poly(methylphenyl)silane. Advances in Physical Chemistry No. 2013 (2013), pp.1-8.
https://search.emarefa.net/detail/BIM-506965
American Medical Association (AMA)
Li, Jing& Peng, Liang& Gu, Feng Long. Theoretical Study on the Static (Hyper)Polarizabilities of α-t-Bu-ω-CN-Poly(methylphenyl)silane. Advances in Physical Chemistry. 2013. Vol. 2013, no. 2013, pp.1-8.
https://search.emarefa.net/detail/BIM-506965
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-506965