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Author Sanders, W. A. ♦ Mueller, C. R.
Sponsorship USDOE
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword PHYSICS ♦ COMPUTERS ♦ CONFIGURATION ♦ DIGITAL SYSTEMS ♦ EQUATIONS ♦ IBM 7090 ♦ INTERACTIONS ♦ MOLECULES ♦ NUMERICALS ♦ PHASE SHIFT ♦ QUANTITATIVE ANALYSIS ♦ SCATTERING ♦ SPECTRAL SHIFT
Abstract Numerical methods were developed for the direct determination of the parameters of intermolecular potential tunctions from scattering phase shifts, using the WKB expression for the phase shifts. Four potential functions were investigated, ranging in sophistication from the simple square-well model to a function with five adjustable parameters. Although the complexity of the calculations increased as the potential function became more complicated, the availability of an IBM 7090 computer made it possible to use numerical methods with considerable success. The computing time was reduced to less than 15 sec per iterative cycle for the five-parameter potential. (auth)
ISSN 00219606
Educational Use Research
Learning Resource Type Article
Publisher Date 1963-11-15
Publisher Department Purdue Univ., Lafayette, Ind.
Journal Journal of Chemical Physics
Volume Number 39
Organization Purdue Univ., Lafayette, Ind.


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