کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5376800 1504330 2006 14 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Calculation and selective population of vibrational levels with the Multiconfiguration Time-Dependent Hartree (MCTDH) algorithm
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Calculation and selective population of vibrational levels with the Multiconfiguration Time-Dependent Hartree (MCTDH) algorithm
چکیده انگلیسی
In the context of studies of the intramolecular vibrational-energy redistribution (IVR) in molecules with the aid of the multiconfiguration time-dependent Hartree (MCTDH) method, we simulate the dynamics of the selective population of vibrational levels in H2CS in the presence of an external time-dependent field. The molecule is described by means of six valence polyspherical coordinates. The potential-energy surface (PES), the dipole moment function, and the kinetic energy are of direct-product form in these coordinates and hence perfectly adapted to MCTDH. In order to obtain the eigenstates and the corresponding transition moments of the system, recent developments of the MCTDH improved relaxation method, for which a first comprehensive description is given here, are exploited.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 329, Issues 1–3, 26 October 2006, Pages 179-192
نویسندگان
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