کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5393456 | 1505573 | 2015 | 21 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Dynamical correlation within the Interacting Quantum Atoms method through coupled cluster theory
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله

چکیده انگلیسی
Correlation in IQA through CC theory. HF-CC transition densities are used to obtain first order reduced density matrices and pair densities that are consistent with closed shell coupled cluster energies. By these means, dynamical electron correlation is included in the Interacting Quantum Atoms partition of the electronic energy. We anticipate that the developments presented in this paper will prove useful in the study of systems and processes in chemistry wherein electron correlation plays an important role.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational and Theoretical Chemistry - Volume 1053, 1 February 2015, Pages 90-95
Journal: Computational and Theoretical Chemistry - Volume 1053, 1 February 2015, Pages 90-95
نویسندگان
Rodrigo Chávez-Calvillo, Marco GarcÃa-Revilla, Evelio Francisco, Ángel MartÃn Pendás, Tomás Rocha-Rinza,