کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5417163 | 1506908 | 2009 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
MRCI potential energy curves and spectroscopic constants of the ground and low-lying excited states of HgCd
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
The multireference configuration interaction (MRCI) electronic energy calculations with different basis sets have been performed on the ground state (X1Σ) and three low-lying excited states (3Σ, 1Πand 3Π) of HgCd dimer. The obtained potential energy curves (PECs) are fit to analytical potential energy functions (APEFs) using the Murrell-Sorbie potential function. Spectroscopic constants are calculated using the APEFs. Based on the PECs, the vibrational levels of each state are predicted. Our equilibrium positions of the X1Σ state and 3Πstate are in excellent agreement with the experimental reports.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 915, Issues 1â3, 15 December 2009, Pages 193-197
Journal: Journal of Molecular Structure: THEOCHEM - Volume 915, Issues 1â3, 15 December 2009, Pages 193-197
نویسندگان
Feng Gao, Chuan-Lu Yang, Ji-Hua Wang, Ji-Fan Hu,