کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5376869 | 1504333 | 2006 | 9 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Multiconfiguration SCF electric field gradients in (NO)2 and its singly charged ions
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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![عکس صفحه اول مقاله: Multiconfiguration SCF electric field gradients in (NO)2 and its singly charged ions Multiconfiguration SCF electric field gradients in (NO)2 and its singly charged ions](/preview/png/5376869.png)
چکیده انگلیسی
Electric field gradients (EFGs) at the N and O nuclei in the complexes (NO)2+, (NO)2 and (NO)2- have been calculated by using the complete-active-space self-consistent field (CASSCF) method with correlation-consistent basis sets. The energetics obtained at given level of accuracy were found to be consistent with previous experimental and theoretical findings. Changes in the EFGs at the nuclei due to the formation of the complex from diatomic species were used to interpret the character of bonding in the triad of dimers. Direct comparison with (molecular beam electric resonance) spectroscopic data was made for NO and its dimer: 14N nuclear quadrupole coupling constants and the electric dipole moment of (NO)2 appeared to be in reasonable accord.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 326, Issues 2â3, 1 August 2006, Pages 611-619
Journal: Chemical Physics - Volume 326, Issues 2â3, 1 August 2006, Pages 611-619
نویسندگان
R. Polák, J. FiÅ¡er,