کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9585488 | 1392342 | 2005 | 9 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Role of differential correlation energy in core ionization of pyrrole and pyridine
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Role of differential correlation energy in core ionization of pyrrole and pyridine Role of differential correlation energy in core ionization of pyrrole and pyridine](/preview/png/9585488.png)
چکیده انگلیسی
Î Hartree-Fock (Î HF) and Î Kohn-Sham (Î KS) orbital theories are used to calculate C(1s) and N(1s) core electron binding energies and chemical shifts of pyrrole and pyridine molecules. As a result, combination of Î KS and B3LYP functional appears as a very promising approach for the determination of the core excitation/ionization energies. For the carbon series in pyridine, electronic correlation is essential in correctly predicting the relative shifts among carbon atoms. A strong dynamical differential correlation energy for carbon and nitrogen has been revealed and can be related to the large magnitude of electronic transfer from ligands to the core ionized site.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Electron Spectroscopy and Related Phenomena - Volume 142, Issue 2, February 2005, Pages 163-171
Journal: Journal of Electron Spectroscopy and Related Phenomena - Volume 142, Issue 2, February 2005, Pages 163-171
نویسندگان
Stéphane Carniato, Yi Luo,