SELF-CONSISTENT-FIELD CALCULATION OF VIBRATIONAL BOUND-STATES FOR TRIATOMIC-MOLECULES USING TRANSFORMED JACOBI COORDINATES

The use of different transformed Jacobi coordinate systems for the self-consistent-field (SCF) calculation of vibrational energy levels of triatomic AB2 molecules is investigated. These coordinate systems include those corresponding to the A-B2 and B-AB Jacobi arrangements and their partial transformations by rotating the radial coordinates. The SCF coupled equations are solved by using the variational Harris-Engerholm-Gwinn pointwise method which can be easily implemented for the SCF treatment of general, nonmultinomial, potentials. Numerical applications are made for the molecules of H2O, O3, and SO2 comparing the SCF results with those derived from full variational calculations.