کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
7807293 | 1501652 | 2018 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical study of spectroscopic constants and transition properties of silicon hydride cation
ترجمه فارسی عنوان
مطالعه نظری ثابت های طیفی و خواص انتقال کاتیون هیدرید سیلیکون
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کلمات کلیدی
منحنی انرژی بالقوه، پارامتر اسپکتروسکوپی، اتصال اسپین یا مدار، عامل فرانک کاندون،
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آلی
چکیده انگلیسی
The potential energy curves and dipole moments for the lowest seven ÎâS states correlating to three dissociation limits Si+(P2u)+H(Sg2), Si+(Pg4)+H(Sg2), and Si(Dg1)+H+(Sg1) of SiH+ cation are computed using multi-reference configuration interaction plus Davidson corrections method with the AWCV5Z-DK basis set. By solving the radical Schrödinger equation, the spectroscopic parameters of these states are obtained, which are in excellent agreement with available experimental values. The spin-orbit coupling effect is taken into account in the computations via the Breit-Pauli Hamiltonian operator, which causes the seven ÎâS states to split into fifteen Ω states. It is the first time that the spin-orbit coupling calculation is carried out on SiH+. The spin-orbit coupling leads to avoided crossing between B1Î2 and dÎ 23 states, c3Σ1â and bΣ1+3 states, respectively. The B1Î2 state has a double-well potential resulting from the avoided crossing. The potential energy curves and spectroscopic constants of the Ω electronic states are also depicted with the aid of the avoided crossing between electronic states of the same symmetry. In addition, the transition dipole moments, Franck-Condon factors and the radiative lifetimes for the XΣ1âAÎ 1, AÎ 1âBÎ1, aÎ 3âdÎ 3, aÎ 3âcΣâ3, cΣâ3âdÎ 3, XΣ0++1âaÎ 0+3, and XΣ0++1âaÎ 13 transitions are obtained.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 1165, 5 August 2018, Pages 318-325
Journal: Journal of Molecular Structure - Volume 1165, 5 August 2018, Pages 318-325
نویسندگان
Yun-Guang Zhang, Ge Dou, Jie Cui, You Yu,