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A new approach is described to the evaluation of the S-matrix in three-dimensional atom-diatom reactive quantum scattering theory. A theory based on natural collision coordinates is developed, where the reaction coordinate can be viewed as fulfilling the same role as time in a time-dependent formulation. By writing the full wavefunction in coupled-channel form it is proved that the 3D multi-channel quantum reactive scattering problem can be treated in the same way as an inelastic single-arrangement problem. In particularly in the work two type coupled-channel representations, which lead to to two different systems of coupled-channel differential equations. The first system of coupledchannel equations is solved with the help of the R-matrix propagation method yielding simultaneously the full wavefunction and all S-matrix elements without further calculation. The second one is treated similarly. In this way we avoid a great volume of grid computations for 1D Schrödinger problem. The both algorithms use the intrinsic symmetry of scattering body-system, which allows to carry out maximally effective parallel computations of 3D scattering problem.
Язык оригинала | английский |
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Название основной публикации | Computational Science and Its Applications - ICCSA 2007 - International Conference, Proceedings |
Издатель | Springer Nature |
Страницы | 1114-1123 |
Число страниц | 10 |
Издание | PART 3 |
ISBN (печатное издание) | 9783540744825 |
DOI | |
Состояние | Опубликовано - 2007 |
Событие | International Conference on Computational Science and its Applications, ICCSA 2007 - Kuala Lumpur, Малайзия Продолжительность: 26 авг 2007 → 29 авг 2007 |
Название | Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics) |
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Номер | PART 3 |
Том | 4707 LNCS |
ISSN (печатное издание) | 0302-9743 |
ISSN (электронное издание) | 1611-3349 |
конференция | International Conference on Computational Science and its Applications, ICCSA 2007 |
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Страна/Tерритория | Малайзия |
Город | Kuala Lumpur |
Период | 26/08/07 → 29/08/07 |
ID: 77309566