A fitting program for potential energy surfaces of bent triatomic molecules

DOI10.1016/0010-4655(92)90057-6zbMath0875.65024OpenAlexW2006807736WikidataQ63542363 ScholiaQ63542363MaRDI QIDQ1366150

E. I. von Nagy-Felsobuki, Debra J. Searles

Publication date: 28 October 1997

Published in: Computer Physics Communications (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1016/0010-4655(92)90057-6

zbMATH Keywords

Padé approximantssingular-value decompositionregressionmolecular propertiesleast-squares fittingnuclear Schrödinger equationFORTRAN programpower-series expansionsfitting programDunham expansionMorse expansionOgilvie expansionSimon-Parr-Finlan expansion

Mathematics Subject Classification ID

Numerical smoothing, curve fitting (65D10) Numerical computation of eigenvalues and eigenvectors of matrices (65F15) Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics (81Q05) Software, source code, etc. for problems pertaining to quantum theory (81-04) Molecular physics (81V55)

Cites Work

• The Energy Levels of a Rotating Vibrator
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