کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5417786 | 1506958 | 2007 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
NLO responses of small polymethineimine oligomers: A CCSD(T) study
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
With the aim to decrease the uncertainties in the so far predicted values, the static longitudinal linear and non-linear optical properties of small trans-transoid polymethineimine oligomers have been obtained at the CCSD(T) level using the 6-311++G(3df,3pd) basis set and MP2-optimized ground state geometries. Our results are compared with previous theoretical data obtained at lower levels of theory and/or using less accurate geometries. In addition, the second hyperpolarizability is reported for the first time. Electron correlation effects are analyzed at various levels of the theory, including MP2, CCSD and CCSD(T). It turns out that (i) CCSD(T) systematically decreases dipole moment values (reduced per unit cell) by 4-5%, (ii) a previously published MP2 extrapolated polymeric dipole polarizability value of 126.1Â a.u. should be considered as an upper bound, and (iii) our CCSD(T) results on the first hyperpolarizability lead to a significantly smaller estimation (by about 60%) of the polymeric value.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 821, Issues 1â3, 1 November 2007, Pages 160-165
Journal: Journal of Molecular Structure: THEOCHEM - Volume 821, Issues 1â3, 1 November 2007, Pages 160-165
نویسندگان
Miroslav Medved', Jozef Noga, Denis Jacquemin, Xavier Assfeld, Eric. A. Perpète,