کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9591063 | 1507006 | 2005 | 19 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Diatomic molecule data for parametric methods. I
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله

چکیده انگلیسی
A survey of experimental and theoretical data for all diatomic molecules X-Y of first, second, and third rows of the Periodic Table elements has been carried out. These data are required for parameterization of new methods based on simulation techniques. Dissociation energies, equilibrium bond distances, vibrational frequencies, and electronic states are presented for all possible combinations from H through Ar (171 molecules). Only neutral systems in the ground state have been treated except in the case of slightly stable molecules where positively charged and excited states have also been considered. When data are not available in the literature, theoretical calculations are performed using a DFT approach.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 729, Issues 1â2, 16 September 2005, Pages 19-37
Journal: Journal of Molecular Structure: THEOCHEM - Volume 729, Issues 1â2, 16 September 2005, Pages 19-37
نویسندگان
Fernando Ruette, Morella Sánchez, Rafael Añez, Aleida Bermúdez, Anibal Sierraalta,