کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1409910 | 1501839 | 2010 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Analysis of the vibrational spectrum of dihydrazinium 5,5â²-azotetrazolate dihydrate by electronic structure calculations
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آلی
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![عکس صفحه اول مقاله: Analysis of the vibrational spectrum of dihydrazinium 5,5â²-azotetrazolate dihydrate by electronic structure calculations Analysis of the vibrational spectrum of dihydrazinium 5,5â²-azotetrazolate dihydrate by electronic structure calculations](/preview/png/1409910.png)
چکیده انگلیسی
The structure of the high-nitrogen material, dihydrazinium 5,5â²-azotetrazolate dihydrate (HAT), was determined by neutron diffraction at 25Â K and reveals no significant deviations from the previously reported room temperature structure determined from X-ray diffraction. The vibrational spectrum of HAT was measured at 25Â K by inelastic neutron scattering (INS) spectroscopy. Solid-state quantum chemical calculations were used to simulate the INS spectrum of HAT and on the basis of the simulations and analysis of the experimental data, it was possible to assign the normal modes. A possible 'doorway mode' was found in the energy range defined by the lattice modes and the implications for the decomposition mechanism of HAT is discussed.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 975, Issues 1â3, 30 June 2010, Pages 23-29
Journal: Journal of Molecular Structure - Volume 975, Issues 1â3, 30 June 2010, Pages 23-29
نویسندگان
Jennifer A. Ciezak, S.F. Trevino,