화학공학소재연구정보센터
Journal of Chemical Physics, Vol.111, No.22, 10053-10060, 1999
An empirical potential energy surface for the Ne-OH/D complexes
An empirical potential energy surface has been developed for the Ne-OH/D complexes from the experimentally observed vibrational and rotational energy levels with the results of ab initio calculations being used to provide initial estimates of the values of the parameters in the empirical potential. To determine the final surface a reassignment of the (A) over tilde (2)Sigma(+)-X (2)Pi bend-stretch combination bands, to fundamentals of the bend, was made, and the experimental data for both the Ne-OH and Ne-OD complexes were fit simultaneously due to the small number of available values. The vibrational energies and rotational constants resulting from the fit surface are within 0.2 and 0.0013 cm(-1), respectively, of the experimental values. The details of the potential energy surface are discussed in relationship to those of other inert gas complexes containing OH and SH, as well as HCl and HF.