کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5415652 | 1393767 | 2008 | 9 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Electronic states and spectroscopic properties of GeSi
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
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چکیده انگلیسی
Electronic structure and spectroscopy of the GeSi molecule have been investigated by performing ab initio based multireference configuration interaction calculations. Potential energy curves of 29 Î-S states of singlet, triplet, and quintet spin multiplicities have been constructed. Spectroscopic constants of 24 bound states within 36 000 cmâ1 are reported and compared with the available data. The calculated dissociation energy of GeSi in the ground state is 2.80 eV. Effects of the spin-orbit coupling on the spectroscopic properties of the molecule have been found to be small. However, the computed zero-field-splitting of the ground state compares well with the earlier prediction. Transitions such as 23Σâ-X3Σâ, 33Σâ-X3Σâ, 43Î -A3Î , 53Î -A3Î etc. are relatively strong. Radiative lifetimes for several dipole allowed and spin-forbidden transitions are calculated. The estimated lifetimes of the 23Σâ, 33Σâ, and 53Î states are about 109, 33, and 62 ns, respectively. Dipole moments of most of the low-lying states of GeSi are also reported.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Spectroscopy - Volume 252, Issue 2, December 2008, Pages 160-168
Journal: Journal of Molecular Spectroscopy - Volume 252, Issue 2, December 2008, Pages 160-168
نویسندگان
Susmita Chakrabarti, Kalyan Kumar Das,