کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5416987 1506909 2009 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Oscillator strength distribution of C60 in the time-dependent density functional theory
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Oscillator strength distribution of C60 in the time-dependent density functional theory
چکیده انگلیسی

An oscillator strength distribution of the fullerene C60 molecule is calculated in the time-dependent density functional theory. A real-time method is employed to obtain the spectrum of a wide energy region extending up to 120 eV. The orbitals are expressed on the uniform grid points in the three-dimensional Cartesian coordinates inside a large cubic box area. The calculated distribution shows an intense peak centered at around 20 eV, accompanying a number of sharp structures on it up to 35 eV. Absolute values and gross features of the oscillator strength distribution are in reasonable agreement with measurements.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 914, Issues 1–3, 30 November 2009, Pages 130-135
نویسندگان
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