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.

Original languageEnglish
Title of host publicationComputational Science and Its Applications - ICCSA 2007 - International Conference, Proceedings
PublisherSpringer Nature
Pages1114-1123
Number of pages10
EditionPART 3
ISBN (Print)9783540744825
DOIs
StatePublished - 2007
EventInternational Conference on Computational Science and its Applications, ICCSA 2007 - Kuala Lumpur, Malaysia
Duration: 26 Aug 200729 Aug 2007

Publication series

NameLecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)
NumberPART 3
Volume4707 LNCS
ISSN (Print)0302-9743
ISSN (Electronic)1611-3349

Conference

ConferenceInternational Conference on Computational Science and its Applications, ICCSA 2007
Country/TerritoryMalaysia
CityKuala Lumpur
Period26/08/0729/08/07

    Research areas

  • Coupled-channel differential equations, Parallel algorithm, Quantum scattering, R-matrix method, S-matrix elements

    Scopus subject areas

  • Theoretical Computer Science
  • Computer Science(all)

ID: 77309566