کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5375533 | 1504307 | 2008 | 9 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Ab initio electronic and rovibrational structure of MgH22+
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The electronic structure of the ground state of MgH22+ has been investigated using relativistically-corrected CCSD(T) in conjunction with ANO-RCC (Mg) and aug-cc-pVQZ (H) basis sets. The MgH22+ molecular potential energy surface possessed minima corresponding to both 1A1 and 1Σg+ equilibrium structures (with a 1Σ+ transition state). The 1A1 structure possessed Re and θe values of 2.0297 Ã
and of 22.09°, respectively. The higher-energy 1Σg+ structure exhibited an Re value of 2.1658 Ã
. Property surfaces were constructed to calculate rovibrational energies and spectral line intensities for the ground states of (1A1)MgH22+, (1Aâ²) MgHD2+ and (1A1)MgD22+. For the vibration ground state of (1A1)MgH22+, the vibration-averaged Re and θe values were calculated to be 2.0209 Ã
and 22.53°, respectively. The A, B and C rotational constants were calculated to be 58.0, 2.21 and 2.11 cmâ1, respectively.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 351, Issues 1â3, 3 July 2008, Pages 37-45
Journal: Chemical Physics - Volume 351, Issues 1â3, 3 July 2008, Pages 37-45
نویسندگان
Alister J. Page, Ellak I. von Nagy-Felsobuki,