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Applications of the Schwinger multichannel method to electron-molecule collisions

Lima, Marco A. P. and Brescansin, Luiz M. and da Silva, Antônio J. R. and Winstead, Carl and McKoy, Vincent (1990) Applications of the Schwinger multichannel method to electron-molecule collisions. Physical Review A, 41 (1). pp. 327-332. ISSN 1050-2947. doi:10.1103/PhysRevA.41.327.

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We discuss some recent developments in the implementation of the Schwinger multichannel method for electron-molecule collision calculations. The evaluation of matrix elements involving the operator VG^(+)_PV, previously accomplished by insertion of a Gaussian basis on either side of G^(+)_P, is now done by direct numerical quadrature. This approach avoids the necessity of very large Gaussian basis sets, allowing the size of the basis to reflect only the dynamical requirements of the scattering wave function. We find that the reduction in the required basis size results in improved efficiency, in spite of the additional numerical effort of performing the quadrature. Trial applications to electron-CH4 scattering in the static-exchange approximation and to electronic excitation of H_2 illustrate the excellent convergence characteristics of the procedure.

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Additional Information:© 1990 American Physical Society. (Received 24 July 1989) This work was supported by the National Science Foundation under Grant No. PHY-860242 and by the Army Research Office under Contract No. DAAL03-86-K-0140. M.A.P.L., L.M.B., and V.M. also acknowledge support by the Conselho Nacional de Desenvolvimento Científico e Tecnológico (Brazil) and the National Science Foundation through the U.S.-Brasil Scientific Cooperation Program. We also acknowledge use of resources of the San Diego SuperComputer Center, which is supported by the National Science Foundation.
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Army Research Office (ARO)DAAL03-86-K-0140
Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)UNSPECIFIED
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ID Code:61639
Deposited By: George Porter
Deposited On:10 Nov 2015 16:35
Last Modified:10 Nov 2021 22:51

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