کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5375876 | 1504311 | 2008 | 10 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Towards a higher-order description of Jahn-Teller coupling effects in molecular spectroscopy: The Aâ¼2Eâ³ state of NO3
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Static and dynamic Jahn-Teller coupling effects in the 2Eâ³ excited electronic state of the nitrate radical (NO3) are analyzed theoretically. An earlier vibronic coupling model proposed by us [S. Mahapatra, W. Eisfeld, H. Köppel, Chem. Phys. Lett. 441 (2007) 7] is extended here and the importance of higher-order coupling terms established. More specifically, the earlier analysis rests on a quadratic-coupling approach where terms up to second order in the nuclear displacements are retained. In the present analysis we find coupling terms of 3rd and 4th order to be important. This is related to low-energy dissociation thresholds in the system which render the (diabatic) potential energy surfaces anharmonic already for low excitation energies. The results are compared with the experimental photodetachment spectrum of Neumark and coworkers [A. Weaver, D.W. Arnold, S.E. Bradforth, D.M. Neumark, J. Chem. Phys. 94 (1991) 1740], and the agreement is much improved when the additional coupling terms are taken into account.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 347, Issues 1â3, 23 May 2008, Pages 110-119
Journal: Chemical Physics - Volume 347, Issues 1â3, 23 May 2008, Pages 110-119
نویسندگان
Shirin Faraji, Horst Köppel, Wolfgang Eisfeld, Susanta Mahapatra,