کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9577913 | 1505200 | 2005 | 9 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
On the influence of non-additive interactions on the optical properties of the selected subsystems of crystalline urea
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The results of many-body analysis of the intermolecular interaction energy for the selected subsystems of the molecular crystal of urea are discussed. In particular, a great importance of cooperative effects in both, the interaction energy and linear and non-linear optical properties are considered. The nature of intermolecular interactions in the urea clusters is investigated applying the hybrid variational-perturbational interaction energy decomposition scheme. Molecular polarizabilities and first-order hyperpolarizabilities are estimated by means of a finite-field technique combined with the Hartree-Fock and the second-order Møller-Plesset perturbation theories. The results of our calculations indicate a substantial influence of the many-body effects on the non-linear response of the studied hydrogen-bonded systems.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics Letters - Volume 406, Issues 1â3, 23 April 2005, Pages 29-37
Journal: Chemical Physics Letters - Volume 406, Issues 1â3, 23 April 2005, Pages 29-37
نویسندگان
BartÅomiej Skwara, Robert W. Gora, Wojciech Bartkowiak,