Abstract
The nonrigid bender formulation of the vibration-inversion-rotation Hamiltonian for an XY 3 pyramidal molecule (V. Špirko, J. M. R. Stone, and D. Papoušek, J. Mol. Spectrosc. 60, 159 (1976)) is improved by allowing for anharmonicity in all the vibrations. To model the anharmonic potential function of an XY 3 molecule with a low barrier to inversion a Plíva-type empirical potential (J. Plíva, Collect. Czech. Chem. Commun. 23, 777 (1958)) is used. A fitting procedure that involves the numerical integration of the effective inversion Schrödinger equation (the nonrigid bender equation) and diagonalization of some resonance matrices is used to determine the equilibrium structure and the anharmonic potential function of the ammonia molecule.
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