Published February 15, 1978
| Version v1
Journal article
Rapid accurate calculation of JWKB phase shifts
Creators
- 1. Theoretical Division, Los Alamos Scientific Laboratory, University of California, Los Alamos, New Mexico 87545
Description
With a generalization of a procedure suggested by Pack, the JWKB phase shift has been evaluated using a number of Gauss-Mehler quadrature formulas. Extraordinary accuracy is obtained with convenient low-order formulas employing the weight function (1-x)/sup 1/2/ or (1-x)/sup -1/2/. The method has been tested with Lennard-Jones (6-12), exponential, exp-6, exp-5, exp-4, exp-3, Morse, and Yukawa pontentials with excellent results in all cases. A change of variable is shown to make the method efficient even for high energies and small impact parameters. The present method is superior in speed and accuracy to the method proposed by Kennedy and Smith, which was formerly considered the best for numerical evaluation of JWKB phase shifts
Additional details
Identifiers
- DOI
- 10.1063/1.435904;
Publishing Information
- Journal Title
- The Journal of Chemical Physics
- Journal Volume
- 68
- Journal Issue
- 4
- Series
- J. Chem. Phys.
- Journal Page Range
- 1841-1843
- ISSN
- 0021-9606
INIS
- Country of Publication
- United States
- Country of Input or Organization
- United States
- INIS RN
- 9387198
- Subject category
- S74: ATOMIC AND MOLECULAR PHYSICS;
- Descriptors DEI
- ACCURACY; ATOM-ATOM COLLISIONS; LENNARD-JONES POTENTIAL; MORSE POTENTIAL; PHASE SHIFT; SCATTERING; WKB APPROXIMATION; YUKAWA POTENTIAL
- Descriptors DEC
- ATOM COLLISIONS; COLLISIONS; NUCLEAR POTENTIAL
Optional Information
- Notes
- Updated automatically by Metadata and Full-Text Enrichment Agent