کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5376799 | 1504330 | 2006 | 11 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
On the integration of the multi-configurational time-dependent Hartree (MCTDH) equations of motion
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The multi-configurational time-dependent Hartree approach facilitates multi-dimensional wave packet calculations studying polyatomic reaction processes. The efficiency of the approach results from the use of an optimally adapted time-dependent basis of single-particle functions employed in the wavefunction representation. As a consequence, the equations of motion are non-linear. An efficient integration scheme for these equations has been developed by Beck and Meyer [Z. Phys. D 42 (1997) 113]. The scheme is optimally suited for studies of systems where the Hamiltonian can be represented as a sum of products of single-particle operators. Employing the same basic ideas, the present work now introduces and discusses revised integration schemes which are more efficient for systems, where the Hamiltonian includes a general potential energy function. The H + CH4 â H2 + CH3 reaction is employed as an example to test the efficiency of the different schemes.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 329, Issues 1â3, 26 October 2006, Pages 168-178
Journal: Chemical Physics - Volume 329, Issues 1â3, 26 October 2006, Pages 168-178
نویسندگان
Uwe Manthe,