کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5376270 | 1504318 | 2007 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
A multiconfigurational approach of the symmetry breaking problem in the cyclic C3H radical
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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 ground state of the cyclic C3H radical is prone to symmetry breaking due to a peculiar structure that require to distribute three electrons on two centers which are equivalent by symmetry. A pseudo Jahn-Teller effect is also observed due to the non-adiabatic interaction with the first excited state. The multiconfigurational self-consistent-field method is used to calculate wavefunctions free from symmetry breaking. The weakening of the pseudo Jahn-Teller effect is observed when the correlation energy is increased. The equilibrium geometry and harmonic vibrational frequencies are calculated with the multireference configuration interaction method and a good agreement with experimental results is obtained. The present work confirms that the ground state of the cyclic C3H has the C2v symmetry.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 340, Issues 1â3, 9 November 2007, Pages 79-84
Journal: Chemical Physics - Volume 340, Issues 1â3, 9 November 2007, Pages 79-84
نویسندگان
Philippe Halvick,