کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5415426 | 1393756 | 2009 | 23 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Stretch-bend combination polyads in the Ã1Au state of acetylene, C2H2
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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![عکس صفحه اول مقاله: Stretch-bend combination polyads in the Ã1Au state of acetylene, C2H2 Stretch-bend combination polyads in the Ã1Au state of acetylene, C2H2](/preview/png/5415426.png)
چکیده انگلیسی
Rotational analyses are reported for a number of newly-discovered vibrational levels of the S1-trans (Ã1Au) state of C2H2. These levels are combinations where the Franck-Condon active ν2â² and ν3â² vibrational modes are excited together with the low-lying bending vibrations, ν4â² and ν6â². The structures of the bands are complicated by strong a- and b-axis Coriolis coupling, as well as Darling-Dennison resonance for those bands that involve overtones of the bending vibrations. The most interesting result is the strong anharmonicity in the combinations of ν3â² (trans bend, ag) and ν6â² (in-plane cis bend, bu). This anharmonicity presumably represents the approach of the molecule to the trans-cis isomerization barrier, where ab initio results have predicted the transition state to be half-linear, corresponding to simultaneous excitation of ν3â² and ν6â². The anharmonicity also causes difficulty in the least squares fitting of some of the polyads, because the simple model of Coriolis coupling and Darling-Dennison resonance starts to break down. The effective Darling-Dennison parameter, K4466, is found to increase rapidly with excitation of ν3â², while many small centrifugal distortion terms have had to be included in the least squares fits in order to reproduce the rotational structure correctly. Fermi resonances become important where the K-structures of different polyads overlap, as happens with the 2131B1 and 31B3 polyads (B = 4 or 6). The aim of this work is to establish the detailed vibrational level structure of the S1-trans state in order to search for possible S1-cis (1A2) levels. This work, along with results from other workers, identifies at least one K sub-level of every single vibrational level expected up to a vibrational energy of 3500 cmâ1.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Spectroscopy - Volume 256, Issue 2, August 2009, Pages 256-278
Journal: Journal of Molecular Spectroscopy - Volume 256, Issue 2, August 2009, Pages 256-278
نویسندگان
Adam H. Steeves, Hans A. Bechtel, Anthony J. Merer, Nami Yamakita, Soji Tsuchiya, Robert W. Field,