Theoretical study on the Rydberg states of NeH: Ab initio quantum defect and complex coordinate calculations
نویسندگان
چکیده
Ab initio calculations have been carried out on the potential energy curves of the Rydberg states of NeH up to 3d . Quantum defect functions have been calculated from the ab initio potentials and potential energy curves and vibrational levels for higher n (s ,p ,d) Rydberg states have been generated. The interaction of the 2p B P state with the 2s and 2p , A S and C S states and their predissociation by X S has been treated by multi-state complex coordinate scaling calculations for both NeH and NeD. The results are consistent with previous 232 calculations on the predissociation of the A S and C S states. Finally, a calculation of the interaction between the P , S, and D 3d states in NeH and NeD shows appreciable mixing between the states at high values of the rotational quantum number. © 1998 American Institute of Physics. @S0021-9606~98!02518-5#
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