Hyperspherical surface functions for nonzero total angular momentum. I. Eckart singularities

Brian K. Kendrick; Russell T Pack; Robert B. Walker; Edward F. Hayes

doi:10.1063/1.478574

journal article Apr 08, 1999

Hyperspherical surface functions for nonzero total angular momentum. I. Eckart singularities

Brian K. Kendrick

Russell T Pack Robert B. Walker Edward F. Hayes

The Journal of Chemical Physics Vol. 110 No. 14 pp. 6673-6693 · AIP Publishing

View at Publisher Save 10.1063/1.478574

Abstract

A new hybrid numerical technique which utilizes both the DVR (Discrete Variable Representation) and FBR (Finite Basis Representation) to solve for the full 5D surface functions in the three-atom problem in hyperspherical coordinates for nonzero total angular momentum (J≠0) is reported. This method accurately treats the Eckart singularities in the kinetic energy operator which occur at both the north pole and equator of the 2D hypersphere in body-frame coordinates. The effects of the Eckart singularities on the surface function energies for HD2 are investigated and it is shown that an accurate treatment of these singularities is crucial in order to obtain the correct results. An improper treatment of the Eckart singularities could be a source for some of the discrepancies between recent experimental results and theory for the reaction H+D2→HD+D.

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Metrics

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References

Details

Published: Apr 08, 1999
Vol/Issue: 110(14)
Pages: 6673-6693

Authors

B

Brian K. Kendrick

Theoretical Division (T-12, MS-B268), Los Alamos National Laboratory, Los Alamos, New Mexico 87545

R

Russell T Pack

Theoretical Division (T-12, MS-B268), Los Alamos National Laboratory, Los Alamos, New Mexico 87545

R

Robert B. Walker

Theoretical Division (T-12, MS-B268), Los Alamos National Laboratory, Los Alamos, New Mexico 87545

E

Edward F. Hayes

Department of Chemistry, The Ohio State University, Columbus, Ohio 43210

Cite This Article

Brian K. Kendrick, Russell T Pack, Robert B. Walker, et al. (1999). Hyperspherical surface functions for nonzero total angular momentum. I. Eckart singularities. The Journal of Chemical Physics, 110(14), 6673-6693. https://doi.org/10.1063/1.478574

Hyperspherical surface functions for nonzero total angular momentum. I. Eckart singularities

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