A VIBRATIONAL SCF-CI METHOD FOR DETERMINI NG ROVIBRATIONAL EIGENSTATES OF WEAKLY-BOUND COMPLEXES

A vibrational. self-consistent field-configuration-interaction (SCF-CI ) method for determining rovibrational eigenstates of weakly bound A-B C complexes is suggested, In the SCF-CI method, the SCF method is used to optimize the basis sets for intermolecular bending and stretching motions, then the CI method is used to determine the precise rovibrati onal energy levels and the wavefunctions, The radial basis function is not an analytical form, but is determined numerically from the stretc hing one dimensional SCF equation by using the renormalized Numerov-Jo hnson algorithm. The related integrals over the radial basis functions can be evaluated conveniently by using the HEG quadrature. In order t o test this SCF-CI method, the calculated results of the rovibrational bound states for Ar-HCl and Ar-N-2 complexes are presented together w ith comparison of the results obtained from other theoretical approach es. The results show that the SCF-CI method may provide a comparable l evel of accuracy by using fewer configurations.