THEORETICAL-STUDY ON THE RYDBERG STATES OF NEH - AB-INITIO QUANTUM-DEFECT AND COMPLEX COORDINATE CALCULATIONS

Ab initio calculations have been carried out on the potential energy c urves of the Rydberg states of NeH up to 3d. Quantum defect functions have been calculated from the ab initio potentials and potential energ y curves and vibrational levels for higher n (s,p,d) Rydberg states ha ve been generated. The interaction of the 2p B (2) Pi state with the 2 s and 2p, A (2) Sigma(+) and C (2) Sigma(+) states and their predissoc iation by X C-2(+) has been treated by multi-state complex coordinate scaling calculations for both NeH and NOD. The results are consistent with previous 2X2 calculations on the predissociation of the A (2) Sig ma(+) and C (2) Sigma(+) states. Finally, a calculation of the interac tion between the (2) Pi, (2) Sigma(+), and (2) Delta 3d states in NeH and NeD shows appreciable mixing between the states at high values of the rotational quantum number. (C) 1998 American Institute of Physics.