کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
7673060 | 1495253 | 2013 | 10 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Spin-orbit coupling splitting in the X2Î , A2Î, B2Σâ, C2Σ+, D2Σ+, F2Î and a4Σâ Î-S states of SiH radical
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آنالیزی یا شیمی تجزیه
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Spin-orbit coupling splitting in the X2Î , A2Î, B2Σâ, C2Σ+, D2Σ+, F2Î and a4Σâ Î-S states of SiH radical Spin-orbit coupling splitting in the X2Î , A2Î, B2Σâ, C2Σ+, D2Σ+, F2Î and a4Σâ Î-S states of SiH radical](/preview/png/7673060.png)
چکیده انگلیسی
The PECs of eleven Ω states generated from seven Î-S states of SiH radical are calculated by the internally contracted MRCI approach with the Davidson modification. The SO coupling is accounted for with the Breit-Pauli Hamiltonian. Core-valence correlation correction is included with an ACVTZ basis set. Scalar relativistic correction calculations are made by the DKH3 approximation at the level of a cc-pV5Z basis set. Effect of core-electron correlations on the spectroscopic parameters is discussed. The convergent behavior is discussed with respect to the basis set and level of theory. The PECs are extrapolated to the CBS limit. The spectroscopic parameters of Î-S and Ω bound states involved are evaluated. The spectroscopic parameters are in excellent agreement with the measurements. It shows that the spectroscopic parameters of eleven Ω bound states reported here can be expected to be reliable predicted ones.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 115, November 2013, Pages 259-268
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 115, November 2013, Pages 259-268
نویسندگان
Deheng Shi, Peiling Li, Zunlue Zhu, Jinfeng Sun,