CALCULATION AND PREDICTION OF THE SPECTRUM OF DIATOMIC-MOLECULES BY THE GENERALIZED REDUCED POTENTIAL CURVE (GRPC) METHOD

The technique of calculating the spectrum of a diatomic molecule from the spectrum of another diatomic molecule by the use of the generalized potential curve (GRPC) method is tested and demonstrated on the example of the ground state of alkali diatomic molecules, and is applied to predict the vibrational and rotational spectrum for the ground state of KRb from 69% to 90% of the depth of the potential well, D-e, which had been estimated by the use of the RPC method to be 4220 cm(-1) (cf. F. Jenc and B. A. Brandt, J. Mol. Spectrosc. 154, 226-228 (1992)). Lower and upper limits of the spectral energy values are also estimated. In the tests (where the potential is known up to the dissociation limit), high accuracy has been obtained. (C) 1995 Academic Press, Inc.