کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1411852 | 1501900 | 2007 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Vibronic origin of the H3O metastability
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آلی
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چکیده انگلیسی
The vibronic origin of the metastability of the hydronium radical H3O in its planar D3h and pyramidal C3v nuclear configurations is revealed by solving the three-mode (A1â²+A2â³+Eâ²)â(a2â³+eâ²+eâ²) Jahn-Teller problem. The vibronic constants in this model were estimated by fitting of the ab initio calculated adiabatic potential in the vicinity of the high-symmetry D3h and C3v nuclear configurations to its analytical expression. It was shown that the planar D3h configuration is unstable with the respect to the out-of-plane distortions (leading to the C3v nuclear configuration) because of the pseudo Jahn-Teller effect (PJTE). The barriers to dissociation H3O â H2O + H from both metastable nuclear configurations (D3h and C3v) are due to the common action of the PJTE in the ground state and the Jahn-Teller effect (JTE) in the first degenerate excited state.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 838, Issues 1â3, 16 July 2007, Pages 107-111
Journal: Journal of Molecular Structure - Volume 838, Issues 1â3, 16 July 2007, Pages 107-111
نویسندگان
Ivan Ogurtsov, Natalia Gorinchoy, Iolanta Balan,