کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5375880 | 1504311 | 2008 | 14 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Frequency dispersed transient absorption spectra of dissolved perylene: A case study using the density matrix version of the MCTDH method
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
A theoretical scheme is presented to calculate non-linear optical spectra of molecules in solution. Starting with electronic structure calculations of the ground and excited state, a subset of vibrational coordinates exhibiting the largest Huang-Rhys factors is assigned. It is used to set up a model Hamiltonian for density matrix multi configurational time-dependent Hartree (MCTDH) calculations. The expression derived for the dissipative part of the equation of motion goes beyond the earlier used Lindblad-form. In order to calculate the non-linear response the electric field strength is introduced into the density matrix equations used to directly determine the polarization. The whole scheme is applied to perylene as a reference case.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 347, Issues 1â3, 23 May 2008, Pages 152-165
Journal: Chemical Physics - Volume 347, Issues 1â3, 23 May 2008, Pages 152-165
نویسندگان
Ben Brüggemann, Petter Persson, Hans-Dieter Meyer, Volkhard May,