کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5386031 1505048 2009 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Time-dependent density functional theory study of absorption spectra of metallocenes
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Time-dependent density functional theory study of absorption spectra of metallocenes
چکیده انگلیسی

Extensive TDDFT calculations with various combinations of functionals are carried out to compute low-lying excited states of ferrocene. The combined functional and basis set approach TD-PBE0/6-311++G(d,p) is found to be well-behaved in the calculation of excited states. This choice of functional/basis set can give correct ground-state geometries, excitation energies, absorption spectra, and correct symmetry sequence of low level unoccupied molecular orbitals. This method is applied to the calculation of excitation energies of bis(benzene)chromium and four derivatives of ferrocene and the results are accurate within 0.3 eV. The current study implies that the combination TD-PBE0/6-311++G(d,p) can be used to compute excited state properties of other transition metal complexes.

Representative 3D structure of ferrocene.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics Letters - Volume 482, Issues 4–6, 12 November 2009, Pages 217-222
نویسندگان
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