Abstract
The R-matrix method is reviewed both in the L2 and R-matrix propagation implementation. Results are presented for a simple elastic scattering problem showing the improvement in convergence when nonorthogonal L2 bases are used. Comparably accurate results are obtained with either non-orthogonal sine functions or a distributed Gaussian basis. The implications of these results, together with R-matrix propagation, for reactive scattering are discussed.
Access this chapter
Tax calculation will be finalised at checkout
Purchases are for personal use only
Preview
Unable to display preview. Download preview PDF.
References
G. C. Schatz and A. Kuppermann, J. Chem. Phys. 65, 4642 (1976); 65, 4668 (1976); 62, 2502 (1975).
A. B. Elkowitz and R. E. Wyatt, J. Chem. Phys. 63, 702 (1975).
R. B. Walker, E. B. Stechel, and J. C. Light, J. Chem. Phys. 69, 2922 (1978); CECAM Report on Workshop on Reactive Scattering, ed. C. Moser, Orsay, France, pp. 1-49.
E. P. Wigner and L. Eisenbud, Phys. Rev. 72, 29 (1947).
For an extensive review, see A. M. Lane and R. G. Thomas, Rev. Mod. Phys. 30, 257 (1958).
L. M. Delves, Nucl. Phys. 9391 (1959); 20, 275 (1960)
A. Kuppermann, Theor. Chem.: Advances and Perspectives, 6A, 79 (1981).
C. Bloch, Nucl. Phys. 4, 503 (1957).
P. J. A. Buttle, Phys. Rev. 160, 719 (1967).
E. J. Heller, Chem. Phys. Lett. 23, 102 (1973).
D. J. Zvijac, E. J. Heller, and J. C. Light, J. Phys. B8, 1016 (1975).
O. H. Crawford, J. Chem. Phys. 55, 2563 (1971).
R. Der. O. Gebhart, and R. Haberlandt, Chem. Phys. Lett. 27, 107 (1974).
D. J. Zvijac and J. C. Light, Chem. Phys. 12, 237 (1976).
A. Mori, Phys. Rev. C5, 1795 (1972).
C. J. Bocchetta and J. Gerratt, J. Chem. Phys. 82, 1351 (1985).
B. Schneider, Chem. Phys. Lett. 3l,237 (1975).
E. B. Stechel, T. G. Schmalz, and J. C. Light, J. Chem. Phys. 70, 5640 (1978); T. G. Schmalz, E. B. Stechel, and J. C. Light, J. Chem. Phys. 70,5660 (1979).
I. P. Hamilton and J. C. Light, submitted to J. Chem. Phys.
J. C. Light and R. B. Walker, J. Chem. Phys. 65, 4272 (1976).
E. B. Stechel, R. B. Walker, and J. C. Light, J. Chem. Phys. 69, 3518 (1978).
J. C. Light, R. B. Walker, E. B. Stechel, and T. G. Schmalz, Comp. Phys. Commun. 17, 89 (1979).
J. V. Lill, T. G. Schmalz, and J. C. Light, J. Chem. Phys. 78, 4456 (1983).
R. B. Walker, Private Communication.
K. C. Kulander and J. C. Light, J. Chem. Phys. 73,4337 (1980).
R. Heather and J. C. Light, J. Chem. Phys. 78,5513 (1983); 79 147 (1983).
The calculations were done by R. Whitnall.
B. I. Schneider and R. B. Walker, J. Chem. Phys. 70, 2466 (1979).
Author information
Authors and Affiliations
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 1986 D. Reidel Publishing Company
About this chapter
Cite this chapter
Light, J.C. (1986). The R-Matrix Method. In: Clary, D.C. (eds) The Theory of Chemical Reaction Dynamics. NATO ASI Series, vol 170. Springer, Dordrecht. https://doi.org/10.1007/978-94-009-4618-7_9
Download citation
DOI: https://doi.org/10.1007/978-94-009-4618-7_9
Publisher Name: Springer, Dordrecht
Print ISBN: 978-94-010-8552-6
Online ISBN: 978-94-009-4618-7
eBook Packages: Springer Book Archive