Diatomic Molecule Properties in the Intermediate Energy to Dissociation Limit Range.
Abstract
To permit more reliable description of diatomic molecule properties in high-energy, high-temperature environments, new functional forms have been proposed for both vibrational energy levels and potentials. These incorporate near-dissociation as well as near-equilibrium characteristics. The energy level expression was applied with considerable success to six electronic states; these include ground states of hydrogen species and excited states of molecular bromine and iodine. Use of the proposed eigenvalue representation reduced errors in RKR turning-point separations by two or three orders of magnitude, very near dissociation. Rational fraction representation of potentials was attempted for eight diatomic electronic states. The eight prototype potentials offer a diversity of forms. For all eight the rational fractions yielded very high levels of accuracy. Generally a single fraction was applicable over a wide range of nuclear separations, for example, from one-half to fifty angstroms.
Document Details
- Document Type
- Technical Report
- Publication Date
- Sep 30, 1981
- Accession Number
- ADA114867
Entities
People
- Charles L. Beckel
Organizations
- University of New Mexico