Self-consistent field calculations for anharmonic oscillators (postscript files)

Self-consistent field calculations for anharmonic oscillators, a text, 18 pages

1. Coupled double barrier Hamiltonian
• Table. Energies of Farrelly coupled barrier Hamiltonian without rescaling, SCF only
• Table. Energies of Farrelly coupled barrier Hamiltonian with rescaling, SCF vs exact
2. Model Davis - Heller (or Eastes - Marcus) potential
• Table. Energies of Davis - Heller potential SCF vs exact
• Table. Energies of Eastes - Marcus potential SCF vs exact
3. Eastes - Marcus (or Barbanis) potential without lambda eta x^3 term

Figures

• Energies of Farrelly coupled barrier Hamiltonian without rescaling, SCF coefficients
• Difference between roots of the quadratic equation, Eastes - Marcus potential, exact series
• Dependence of Re E and Im E on lambda for Barbanis potential (exact and separability approximation)
• Dependence of Re E and Im E on lambda for Eastes potential, relatively large lambda
• Number of correct digits vs Number of coefficients used, Algebraic approximants for Davis - Heller potential nx=2 ny=0 state, lambda = 1
• Number of correct digits vs Number of coefficients used, Algebraic approximants for Davis - Heller potential nx=9 ny=0 state, lambda = 1
• Number of correct digits vs Number of coefficients used, Algebraic approximants for Davis - Heller potential nx=9 ny=1 state

Three-dimensional anharmonic oscillators

• Comparison of different separability approximations (complete and partial) with exact results obtained by perturbation theory for three-mode system , 4 pages
• The same, for the case of large coupling between x and y coordinates
• The same, for the case of near Fermi resonance
• Tables
• Christoffel - Bowman anharmonic oscillator (Chem. Phys. Lett. 85, 220, 1982), Complete separability approximation x-y-z
• The same, Partial separability approximation xy-z
• The same, Partial separability approximation yz-x
• The same, Exact (without separability)
• Figures
• Number of accurate digits after the decimal point vs ny for (0, ny, 0) states
• Number of accurate digits vs ny for (0, ny, 0) states
• Number of accurate digits after the decimal point vs nx for (nx, 0, 0) states
• Number of accurate digits vs nx for (nx, 0, 0) states

Calculate Rayleigh - Schrodinger perturbation series for the Barbanis potential (two-dimensional anharmonic oscillator) using Mathematica programs.

Back to Unpublished SMU reports.

Designed by A. Sergeev.