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dc.contributor.authorSokolovski D.
dc.contributor.authorAkhmatskaya E.
dc.contributor.authorSen S.K.
dc.date.accessioned2017-02-21T08:16:49Z
dc.date.available2017-02-21T08:16:49Z
dc.date.issued2011-12-31
dc.identifier.issn0010-4655
dc.identifier.urihttp://hdl.handle.net/20.500.11824/427
dc.description.abstractWe 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. © 2010 Elsevier B.V. All rights reserved.
dc.formatapplication/pdf
dc.languageeng
dc.publisherComputer Physics Communications
dc.rightsinfo:eu-repo/semantics/openAccess
dc.rights.urihttp://creativecommons.org/licenses/by-nc-sa/3.0/es/
dc.subjectAtomic and molecular collisions
dc.subjectPadé approximation
dc.subjectRegge poles
dc.subjectResonances
dc.subjectS-matrix
dc.titleExtracting S-matrix poles for resonances from numerical scattering data: Type-II Padé reconstruction
dc.typeinfo:eu-repo/semantics/article
dc.typeinfo:eu-repo/semantics/publishedVersion
dc.identifier.doi10.1016/j.cpc.2010.10.002
dc.relation.publisherversionhttps://www.scopus.com/inward/record.uri?eid=2-s2.0-78449246152&doi=10.1016%2fj.cpc.2010.10.002&partnerID=40&md5=a335a785201f2919d57f5fd61c76095b


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