AN ABINITIO INVESTIGATION OF THE POTENTIAL-ENERGY FUNCTION AND ROTATION VIBRATION ENERGIES OF H2O.NA+

The ab initio MCSCF molecular energy, gradient, and Hessian have been evaluated analytically at nine points for the ground electronic state of the H2O.Na+ complex. A potential energy surface has been fitted to these data and the vibrational and rotational energies have been calculated using an approximate vibrational Hamiltonian and a nonrigid inverter Hamiltonian. The vibrational and rotational energies may assist in the experimental search for the gas-phase spectra of the complex.