AB-INITIO ROVIBRATIONAL STATES OF THE D-3H AND C-2V ISOTOPOMERS OF LI-3(+)

Rovibrational states for all four isotopomers of the ground electronic state of Li: have been calculated by a variational solution of the re ctilinear displacement coordinate Eckart-Watson Hamiltonian. The rovib rational calculations were performed using a recently developed method based on a combination of a numerical finite-element method (FEM) wit h grid techniques, and took full account of anharmonicity and of Corio lis vibration-rotation coupling. The discrete ab initio potential ener gy surfaces of Searles and von Nagy-Felsobuki (J. Chem. Phys., 95, (19 91) 1107, denoted SDCI/Full) and of Dunne et al. (Spectrochim. Acta Pa rt A, 43 (1987) 699, denoted SDCI/FC) were employed. Our rovibrational energies of Li-7(3)+ and (Li2Li+)-Li-7-Li-6 based on the older SDCI/F C potential converged to results which Henderson et all (Spectrochim. Acta Part A, 44 (1988) 1287) obtained from that surface using a body-f ixed scattering coordinate nuclear Hamiltonian. The differences betwee n the results obtained from the SDCI/Full and SDCI/FC potential energy surfaces reflect the errors in the older (SDCI/FC) surface.