کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5375482 1504297 2009 12 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Time Dependent Density Functional Theory description of giant resonances in transition metal complexes: The photoionization dynamics of Cr(CO)6
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Time Dependent Density Functional Theory description of giant resonances in transition metal complexes: The photoionization dynamics of Cr(CO)6
چکیده انگلیسی
The photoionization dynamics of Cr(CO)6 has been calculated at the TDDFT level, employing a basis set of multicentric B-spline functions with the explicit treatment of the photoelectron continuum. The cross section and the asymmetry parameter profiles of all the valence orbitals have been considered and compared with the available experimental data. The most interesting spectral feature is the intense autoionization resonance Cr 3p → Cr 3d observed in the experiment of band A, which is very well reproduced by present calculation at the TDDFT level. Other observed spectral features have been ascribed to shape resonances and assigned according to the dipole-prepared continuum orbital nature. The present TDDFT scheme proves accurate and practicable on large and complex systems containing transition metal compounds, for the description and the interpretation of the photoionization dynamics.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 361, Issues 1–2, 30 June 2009, Pages 49-60
نویسندگان
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