کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5376235 | 1504315 | 2008 | 17 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Renner-Teller effect in five-atomic molecules: Ab initio investigation of the spectrum of C5-
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
A model for handling the Renner-Teller effect in linear five-atomic molecules is developed. The present study is restricted to Î electronic states considered in the harmonic approximation. The applied model Hamiltonian excludes the stretching vibrations and end-over-end rotations. On the other hand, it considers the interplay between the vibronic and spin-orbit couplings. Perturbative formulae are derived for some particular coupling cases. They are applied to compute the structure of the vibronic spectrum of the X2Î u state of the C5- ion, as well as to interpret the features of the electronic transition between the ground states of C5- and C5. The corresponding potential energy surfaces are obtained by DFT computations.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 343, Issues 2â3, 29 January 2008, Pages 141-157
Journal: Chemical Physics - Volume 343, Issues 2â3, 29 January 2008, Pages 141-157
نویسندگان
Miljenko PeriÄ, Milena PetkoviÄ, Stanka JerosimiÄ,