کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5376435 | 1504321 | 2007 | 4 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Computational insight into relations between electronic and vibrational polarizabilities within the two-state valence-bond charge-transfer model
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
In this paper, the relationship between static vibrational and electronic hyperpolarizabilities of a series of push-pull molecules within the two-state valence-bond charge-transfer model are reinvestigated computationally at the Møller-Plesset level of theory. Although the level of theory employed here gives significantly different results for electronic and vibrational counterparts than those obtained by Bishop et al. [D. Bishop, B. Champagne, B. Kirtman, J. Chem. Phys. 109 (1998) 9987] at the RHF level, the overall conclusions remain unchanged: The comparison of ab initio computations with the predictions of the VB-CT model gives a little confidence in the latter.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 337, Issues 1â3, 16 August 2007, Pages 77-80
Journal: Chemical Physics - Volume 337, Issues 1â3, 16 August 2007, Pages 77-80
نویسندگان
Robert ZaleÅny, Wojciech Bartkowiak, Petr Toman, Jerzy Leszczynski,