2007-05-092007-05-091983HOFFMAN, JOHN RUSSELL. "A ONE-MODE INTERMEDIATE-COUPLING JAHN-TELLER CALCULATION FOR AN ORBITAL DOUBLET IN CUBIC SYMMETRY." (1983) Diss., Rice University. <a href="https://hdl.handle.net/1911/15757">https://hdl.handle.net/1911/15757</a>.https://hdl.handle.net/1911/15757A two-step matrix formulation is used to analyze the intermediate-coupling problem for an orbital doublet coupled to one doubly-degenerate vibrational mode (a Jahn-Teller doublet). First the linear-coupling problem is formulated in terms of a basis that reduces the effective Hamiltonian to blocks of tridiagonal matrices. The eigenfunctions for the lower states from this first step are then used as a new basis when including nonlinear-coupling and anharmonic terms. The energies are computed and the final eigenfunctions are used to compute reduction factors and polarizability matrix elements among many of the lower-energy states. Linear coupling, nonlinear coupling and anharmonicity are varied independently over a wide range. Even though these calculations are accurate (being equivalent to diagonalizing a matrix of order up to 16,000) and cover the intermediate-coupling region, there are no important deviations from theories using strong-coupling approximations for the lowest energy states which are important in experiment.application/pdfengCopyright is held by the author, unless otherwise indicated. Permission to reuse, publish, or reproduce the work beyond the bounds of fair use or other exemptions to copyright law must be obtained from the copyright holder.Condensed matter physicsThesisThesis Phys. 1983 Hoffman