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Vibrational stretch—bend coupling and the adiabatic approximation

1984; Elsevier BV; Volume: 112; Issue: 5 Linguagem: Inglês

10.1016/0009-2614(84)85556-6

1873-4448

Bruce R. Johnson, Rex T. Skodje, William P. Reinhardt,

Spectroscopy and Quantum Chemical Studies

Two different adiabatic methods are applied to the calculation of energy levels for a two-dimensional system modeling an anharmonic XH stretch and an associated harmonic bend coupled through centrifugal stretching. The two methods are compared in their ability to yield accurate eigenvalues for the first several overtones and combination bands, and are both shown to be easily extendible to handle cases of Fermi resonance.