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

المؤلفون المشاركون

Peng, Liang
Gu, Feng Long
Li, Jing

المصدر

Advances in Physical Chemistry

العدد

المجلد 2013، العدد 2013 (31 ديسمبر/كانون الأول 2013)، ص ص. 1-8، 8ص.

الناشر

Hindawi Publishing Corporation

تاريخ النشر

2013-03-31

دولة النشر

مصر

عدد الصفحات

8

التخصصات الرئيسية

الكيمياء

الملخص 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.

نمط استشهاد جمعية علماء النفس الأمريكية (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

نمط استشهاد الجمعية الأمريكية للغات الحديثة (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

نمط استشهاد الجمعية الطبية الأمريكية (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

نوع البيانات

مقالات

لغة النص

الإنجليزية

الملاحظات

Includes bibliographical references

رقم السجل

BIM-506965