کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5415672 | 1393768 | 2009 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Vibronic spectra, ab initio calculations, and structures of conformationally non-rigid molecules of oxalyl halides in the ground and lowest excited electronic states. Part I: Reanalysis of the 3680Â Ã
and 4100Â Ã
absorption systems of oxalyl chloride
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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 vapor-phase absorption spectrum of oxalyl chloride in the 3000-4180Â Ã
region has been re-examined at high resolution. Singlet-singlet AË1AuâXË1Ag and singlet-triplet aË3AuâXË1Ag electronic transitions of the trans-conformer found in the spectrum are in agreement with earlier works [W.J. Balfour, G.W. King, J. Mol. Spectrosc. 26 (1968) 384-397; ibid. 27 (1968) 432-442]. Torsion levels of trans-oxalyl chloride in the ground XË1Ag and excited AË1Au and aË3Au states were found for the first time. Ab initio calculations of structures for conformers of oxalyl chloride in the ground and lowest excited electronic states explain the absence of second conformer transitions in the vibronic absorption spectrum.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Spectroscopy - Volume 255, Issue 1, May 2009, Pages 39-44
Journal: Journal of Molecular Spectroscopy - Volume 255, Issue 1, May 2009, Pages 39-44
نویسندگان
I.A. Godunov, N.N. Yakovlev, S.I. Bokarev, A.V. Abramenkov, D.V. Maslov,