کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5415356 | 1393753 | 2009 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Tensorial development of the rovibronic Hamiltonian and dipole moment operators for XY3Z molecules with a degenerate electronic state: Preliminary application to the CH3O radical
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
We present a development of the Hamiltonian and transition moment operators of XY3Z (C3v) symmetric tops molecules in a degenerate electronic state with the aid of a tensorial formalism developed in a recent paper [A. El Hilali, V. Boudon, M. Loëte, J. Mol. Spectrosc. 239 (2006) 41-50]. Electronic operators are defined from group theory properties. They provide a new approach to build an effective rovibronic Hamiltonian as well as an effective dipole moment operator for rovibronic transition of XY3Z molecules. This model is studied qualitatively thanks to the tensorial algebra properties. Expressions of the matrix elements are derived for these operators. A first simple application to the ground electronic state of CH3O is proposed as an illustrative example.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Spectroscopy - Volume 253, Issue 2, February 2009, Pages 92-98
Journal: Journal of Molecular Spectroscopy - Volume 253, Issue 2, February 2009, Pages 92-98
نویسندگان
A. El Hilali, V. Boudon, M. Loëte,