Comparison of three numerical techniques for calculating eigenvalues of an unsymmetrical double minimum oscillator
- 15 June 1976
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 64 (12) , 5236-5242
- https://doi.org/10.1063/1.432199
Abstract
Disagreement between calculated vibrational eigenvalues for the E, F 1Σ+g state of H2 obtained by three different numerical techniques has been interpreted in the literature in terms of inherent inadequacies of these techniques. We have tested these three numerical procedures by using each to obtain the eigenvalues of an unsymmetrical double minimum potential. An analytical potential was used to eliminate uncertainties introduced by interpolation. All three techniques are shown to give accurate results when properly applied.Keywords
This publication has 18 references indexed in Scilit:
- Application of the finite-difference boundary value method to the calculation of Born–Oppenheimer vibrational eigenenergies for the double-minimum E,F 1Σ+g state of the hydrogen moleculeThe Journal of Chemical Physics, 1976
- The eigenvalue problem for a double minimum potentialThe Journal of Chemical Physics, 1975
- Calculation of the Franck–Condon Factors: Single-α Approximation MethodCanadian Journal of Physics, 1975
- Harmonic oscillator representation for anharmonic vibrational wavefunctionsChemical Physics Letters, 1972
- Finite difference boundary value method for solving one-dimensional eigenvalue equationsJournal of Computational Physics, 1972
- Determination of, Using Macroscopic Quantum Phase Coherence in Superconductors: Implications for Quantum Electrodynamics and the Fundamental Physical ConstantsReviews of Modern Physics, 1969
- Theoretical Investigation of the Lowest Double-Minimum State E, F 1Σg+ of the Hydrogen MoleculeThe Journal of Chemical Physics, 1969
- Practical points concerning the solution of the Schrödinger equationJournal of Computational Physics, 1967
- Computation of vibrational-rotational energy levels of diatomic potential curvesJournal of Molecular Spectroscopy, 1967
- The LLT and QR methods for symmetric tridiagonal matricesThe Computer Journal, 1963