15min:

HEE-SEUNG LEE AND ANNE B. MCCOY, Department of Chemistry, The Ohio State University, Columbus, OH 43210.

The rotation--vibration states of Ne₂XH (A ² ) are obtained by variational calculations. The potential energy surfaces are described by a sum of the Ne--HX empirical potential surface developed by us and the Ne--Ne potential of Aziz. In these calculations, the orthogonalized satellite coordinates are used in order to properly describe both the T--shaped and linear geometries of the complexes. The ground states of the Ne₂XH complexes are localized in the region of the potential that corresponds to the T--shaped geometry with the hydrogen atom pointing toward the center of mass of neon dimer. In the case of Ne₂OH, there are low lying states that are localized in the region of the potential that corresponds to the linear Ne--OH--Ne geometry. The complete rotation-vibration energy level progressions of Ne₂OH and Ne₂SH are presented. Comparisions with available experimental data and previous diffusion Monte Carlo results are also made.