کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
502719 | 863720 | 2009 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Numerical simulation on the dynamics of photoinduced cooperative phenomena in molecular crystals
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
We develop a new simulation method to study the dynamics of initial nucleation processes of photoinduced structural change of molecular crystals. In order to describe the nonadiabatic transition in each molecule, we employ a model of localized electrons coupled with a fully quantized phonon mode, and the time-dependent Schrödinger equation for the model is numerically solved. By applying a mean-field approximation in solving the Schrödinger equation, the calculation method is quite efficient on parallel computing systems. We show that coherently driven molecular distortion plays an important role in the successive conversion of electronic states which leads to photoinduced cooperative phenomena.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computer Physics Communications - Volume 180, Issue 9, September 2009, Pages 1489–1494
Journal: Computer Physics Communications - Volume 180, Issue 9, September 2009, Pages 1489–1494
نویسندگان
Kunio Ishida, Keiichiro Nasu,