Collect. Czech. Chem. Commun. 1988, 53, 2175-2190

Ab initio study of the anharmonic properties of dipole moment functions of ammonia and the oxonium ion

Petr Pracnaa and Zdeněk Havlasb

a The J. Heyrovský Institute of Physical Chemistry and Electrochemistry, Czechoslovak Academy of Sciences, 182 23 Prague 8
b Institute of Organic Chemistry and Biochemistry, Czechoslovak Academy of Sciences, 166 10 Prague 6


Ab initio SCF electric dipole moment functions of the electronic ground states of ammonia and the oxonium ion are determined over a wide range of vibrational coordinates. The dipole moment functions are used within the framework of the nonrigid invertor Hamiltonian to evaluate transition moments for various types of vibrational bands. Reasonable agreement with experimental data for ammonia is achieved by scaling the dipole moment function. Several new transition moments for combination and hot bands are predicted.