کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9578035 | 1505204 | 2005 | 10 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Density functional and coupled cluster calculations of dynamic hyperpolarizabilities and their geometry derivatives
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Density functional and coupled cluster calculations of dynamic hyperpolarizabilities and their geometry derivatives Density functional and coupled cluster calculations of dynamic hyperpolarizabilities and their geometry derivatives](/preview/png/9578035.png)
چکیده انگلیسی
The frequency-dependent first dipole hyperpolarizabilities and their geometric derivatives have been calculated for HF, HCl, CO and LiF, using the quadratic response coupled cluster singles and doubles (CCSD) method and quadratic response density functional theory. Results obtained by means of different functionals have been compared with CCSD numbers, and, whenever possible, with experiment. Additionally, convergence of hyperpolarizabilities and their geometric derivatives in a hierarchy of correlation-consistent basis sets has been studied.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics Letters - Volume 404, Issues 1â3, 7 March 2005, Pages 217-226
Journal: Chemical Physics Letters - Volume 404, Issues 1â3, 7 March 2005, Pages 217-226
نویسندگان
Magdalena Pecul,