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Discrete-basis-set method for electron-molecule continuum wave functions

Fliflet, Arne W. and McKoy, Vincent (1978) Discrete-basis-set method for electron-molecule continuum wave functions. Physical Review A, 18 (5). pp. 2107-2114. ISSN 1050-2947. doi:10.1103/PhysRevA.18.2107.

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We present a method for calculating the continuum wave function in electron-molecule scattering for an N×N discrete-basis-set representation of the potential. The method is based on the T-matrix method introduced by Rescigno, McCurdy, and McKoy. In this work, the wave function is used in a prescription for the variationally corrected partial-wave K matrix analogous to Kohn's variational formula for the scattering amplitude in three dimensions. Results presented for e--H2 scattering in the static-exchange approximation are in good agreement with other accurate calculations.

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Additional Information:©1978 The American Physical Society. Received 20 March 1978. This research was supported by Grant No. CHE76-05167 from the National Science Foundation. Arthur Amos Noyes Laboratory of Chemical Physics, Contribution No. 5754.
Issue or Number:5
Record Number:CaltechAUTHORS:FLIpra78b
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:5420
Deposited By: Tony Diaz
Deposited On:17 Oct 2006
Last Modified:08 Nov 2021 20:25

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