Abstract
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 coupled-channel 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.
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Gevorkyan, A.S., Balint-Kurti, G.G., Bogdanov, A., Nyman, G. (2007). Novel Algorithms for Quantum Simulation of 3D Atom-Diatom Reactive Scattering. In: Gervasi, O., Gavrilova, M.L. (eds) Computational Science and Its Applications – ICCSA 2007. ICCSA 2007. Lecture Notes in Computer Science, vol 4707. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-540-74484-9_98
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DOI: https://doi.org/10.1007/978-3-540-74484-9_98
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