DOI

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 оригиналаанглийский
Название основной публикацииComputational Science and Its Applications - ICCSA 2007 - International Conference, Proceedings
ИздательSpringer Nature
Страницы1114-1123
Число страниц10
ИзданиеPART 3
ISBN (печатное издание)9783540744825
DOI
СостояниеОпубликовано - 2007
СобытиеInternational Conference on Computational Science and its Applications, ICCSA 2007 - Kuala Lumpur, Малайзия
Продолжительность: 26 авг 200729 авг 2007

Серия публикаций

НазваниеLecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)
НомерPART 3
Том4707 LNCS
ISSN (печатное издание)0302-9743
ISSN (электронное издание)1611-3349

конференция

конференцияInternational Conference on Computational Science and its Applications, ICCSA 2007
Страна/TерриторияМалайзия
ГородKuala Lumpur
Период26/08/0729/08/07

    Предметные области Scopus

  • Теоретические компьютерные науки
  • Компьютерные науки (все)

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