کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1401225 | 1501703 | 2016 | 12 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
The study of the action of self-friction field on the atom and molecular structures by using combined Hartree-Fock-Roothaan theory for closed and open shells of any symmetry
ترجمه فارسی عنوان
بررسی اثر میدان اصطکاک خود بر ساختار اتم و مولکولی با استفاده از ترکیب هارتبری-فوک-روتهان برای پوسته های بسته و باز هر متقارن
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آلی
چکیده انگلیسی
In this work, we study the effects of self-friction field on the states of a single configuration of closed and open shells by using the Combined Hartree-Fock-Roothaan equations for atomic-molecular and nuclear systems. Here, we present a program that implements the evaluation of the various properties of atoms and molecular systems with respect to the various values of self-friction quantum numbers. An especially fast and accurate algorithm for the calculation of the self-friction multicenter molecular integrals is obtained by using one-range addition theorems. To demonstrate the action of self-friction field on the atomic and molecular systems we have performed the calculations of H2O,âCH3,ââCH2âââandââNH3 molecules. For the derivations of the orbital, kinetic and total energies and linear combination coefficients, the results are given for various values of self-friction quantum numbers. For various values of self-friction quantum numbers the obtained results of the orbital, kinetic and total energies and linear combination coefficients have been analyzed.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 1114, 15 June 2016, Pages 144-155
Journal: Journal of Molecular Structure - Volume 1114, 15 June 2016, Pages 144-155
نویسندگان
B.A. Mamedov, E. ÃopuroÄlu,