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- W2040456465 abstract "A multistep matrix formulation is used to analyze the intermediate-coupling problem for an orbital doublet coupled to one doubly degenerate vibrational mode. 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 the lowest-order nonlinear coupling and anharmonic terms. The energies are computed and the final eigenfunctions are used to calculate 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 on the strong-coupling side, the deviations from strong-coupling theory are primarily in the states whose energies exceed that of the ground state by an amount comparable to or greater than the zero-coupling---mode quantum. The properties of the lowest three states are not significantly different from those in strong coupling." @default.
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- W2040456465 date "1983-03-01" @default.
- W2040456465 modified "2023-10-14" @default.
- W2040456465 title "One-mode intermediate-coupling calculation of the Jahn-Teller effect for an orbital doublet" @default.
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- W2040456465 doi "https://doi.org/10.1103/physrevb.27.2640" @default.
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