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handle: 20.500.11824/427
We present a FORTRAN 77 code for evaluation of resonance pole positions and residues of a numerical scattering matrix element in the complex energy (CE) as well as in the complex angular momentum (CAM) planes. Analytical continuation of the S-matrix element is performed by constructing a type-II Padé approximant from given physical values (Bessis et al. (1994) [42]; Vrinceanu et al. (2000) [24]; Sokolovski and Msezane (2004) [23]). The algorithm involves iterative 'preconditioning' of the numerical data by extracting its rapidly oscillating potential phase component. The code has the capability of adding non-analytical noise to the numerical data in order to select 'true' physical poles, investigate their stability and evaluate the accuracy of the reconstruction. It has an option of employing multiple-precision (MPFUN) package (Bailey (1993) [45]) developed by D.H. Bailey wherever double precision calculations fail due to a large number of input partial waves (energies) involved. The code has been successfully tested on several models, as well as the F + H2 → HF + H, F + HD → HF + D, Cl + HCl → ClH + Cl and H + D2 → HD + D reactions. Some detailed examples are given in the text.
Regge poles, /dk/atira/pure/subjectarea/asjc/1700/1708, 530, 510, name=General Physics and Astronomy, Resonances, name=Hardware and Architecture, /dk/atira/pure/subjectarea/asjc/3100/3100, Atomic and molecular collisions, S-matrix, Padé approximation
Regge poles, /dk/atira/pure/subjectarea/asjc/1700/1708, 530, 510, name=General Physics and Astronomy, Resonances, name=Hardware and Architecture, /dk/atira/pure/subjectarea/asjc/3100/3100, Atomic and molecular collisions, S-matrix, Padé approximation
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