Mu-Tao, Lee and Takatsuka, Kazuo and McKoy, Vincent (1981) Application of a new variational functional for electron-molecule collisions: an extension of the Schwinger variational principle. Journal of Physics B: Atomic and Molecular Physics, 14 (21). pp. 4115-4123. ISSN 0022-3700. http://resolver.caltech.edu/CaltechAUTHORS:MUTjpb81
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Discusses a variational functional for scattering theory which has been recently proposed by Takatsuka and McKoy (1980). It is shown that this functional can provide results with a purely discrete set of functions which are approximately equivalent to those obtained by Lucchese et al. (1980) from the first iteration of the iterative Schwinger method. Applications to the scattering of electrons by systems including CO+ and LiH illustrate this relationship and other features of the method.
|Additional Information:||© 1981 The Institute of Physics. Received 18 June 1981. We would like to thank Robert Lucchese for many useful discussions and assistance during the computational course of this work. One of us (LMT) acknowledges the financial support of FAPESP (Sdo Paulo, Brasil). This research is based upon work supported by the National Science Foundation under grant No CHE79-15807. The research reported in this paper made use of the Dreyfus-NSF Theoretical Chemistry Computer which was funded through grants from the Camille and Henry Dreyfus Foundation, the National Science Foundation (grant No CHE78-20235) and the Sloan Fund of the California Institute of Technology. This research was also supported in part by an Institutional Grant from the United States Department of Energy, No EY-76-G-03-1305. Noyes Laboratory of Chemical Physics, Contribution no 6457.|
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|Deposited On:||14 Feb 2006|
|Last Modified:||06 Jan 2017 18:20|
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