کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5415805 1393777 2007 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
A theoretical study of TeOH in its electronic ground state
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
A theoretical study of TeOH in its electronic ground state
چکیده انگلیسی
The ab initio multireference single- and double-excitation configuration interaction (MRD-CI) method has been used to calculate the potential surfaces for the six lowest-lying electronic states of the TeOH molecule. The 2A″ ground state is predicted to have a bent equilibrium geometry. The first excited state, 2A′, is calculated to lie 2695 cm−1 above the ground state. The MORBID program package has been used for the rotation-vibration analysis of the electronic ground state, for which the term values of the fundamental levels are calculated as 582 cm−1 for the Te-O stretching mode, 959 cm−1 for the bending mode, and 3655 cm−1 for the O-H stretching mode.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Spectroscopy - Volume 244, Issue 1, July 2007, Pages 102-108
نویسندگان
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