|
Dear Fred;
If your are investigating a symmetrical double minimum potential, you may consider a simple quartic potential with a quadratic barrier. The numerical solutions to the eigenvalue problem have been tabulated by Jaan Laane:
http://dx.doi.org/10.13140/RG.2.1.3994.4161
Mvh, Jens >--<
------------------------------------------------------ JENS SPANGET-LARSEN Office: +45 4674 2710 Dept. of Science Fax: +45 4674 3011 Roskilde University Mobile: +45 2320 6246 P.O.Box 260 E-Mail: spanget.:.ruc.dk DK-4000 Roskilde, Denmark http://www.ruc.dk/~spanget ------------------------------------------------------
Fra: owner-chemistry+spanget==ruc.dk.:.ccl.net
[owner-chemistry+spanget==ruc.dk.:.ccl.net] på vegne af Fredrick
Mutunga fredrick.mutunga..gmail.com [owner-chemistry.:.ccl.net]
Sendt: 28. september 2015 01:49 Til: Jens Spanget-Larsen Emne: CCL: Fitting IRC data to a polynomial function Hello Fellow CCL Members, I want to fit an IRC data points attached to a polynomial form to get a potential function which I intent to use in calculating WKB barrier penetration integral. I have tried several simple polynomials forms up to 5th order including some exponentials using Mathematica's NonLinearModelFit but non of them seem to work! Does any of you guys have an idea what kind of form I should be trying? Thanks Fred |