کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9575306 | 1504345 | 2005 | 16 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Neutral-to-ionic ZEKE transition dipole couplings beyond Koopmans' picture: Application to femtosecond pump-probe spectroscopy
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Neutral-to-ionic ZEKE transition dipole couplings beyond Koopmans' picture: Application to femtosecond pump-probe spectroscopy Neutral-to-ionic ZEKE transition dipole couplings beyond Koopmans' picture: Application to femtosecond pump-probe spectroscopy](/preview/png/9575306.png)
چکیده انگلیسی
We derive an expression to calculate approximate non-Condon, i.e., coordinate-dependent, dipole couplings, for transitions from excited neutral to ionic states with zero electron kinetic energy (ZEKE). Our expression can be considered beyond Koopmans' picture since it is obtained for cases in which the initial neutral state is described multiconfigurationally - as excited states usually are - and the final ionic state is well represented by a single Slater determinant with non-frozen orbitals. It is composed of three terms: (i) the configuration interaction coefficients corresponding to determinants of the neutral molecule which differ in only one spin orbital from the ionic determinant, (ii) determinants depending on the overlaps of non-frozen orbitals of the initial neutral molecule and of the final ion, occupied with α or β electrons, and (iii) the single electron matrix element between the initial and final orbitals, the latter representing the photo-detached electron. Exemplarily, transition probabilities are estimated from MR-CCI/CASSCF ab initio calculations for the recently investigated [C. Daniel, J. Full, L. González, C. Lupulescu, A. Meri, J. Manz, S. Vajda, L. Wöste, Science 299 (2003) 536] organometallic compound CpMn(CO)3 and used to predict non-Condon effects of femtosecond pump-probe spectra in different laser domains.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 314, Issues 1â3, 18 July 2005, Pages 143-158
Journal: Chemical Physics - Volume 314, Issues 1â3, 18 July 2005, Pages 143-158
نویسندگان
Jürgen Full, Leticia González, Jörn Manz,