ROVIBRATIONAL BOUND-STATES OF THE NE-OCS COMPLEX

Ab initio potential energy surface of the Ne-OCS complex is used to ca lculate the rovibrational bound states for the five isotopomers (Ne-OC S, Ne-22-OCS, Ne-(OCS)-S-34, (NeOCS)-C-13, Ne-(OCS)-O-18) with a vibra tional SCF-CI procedure. The ab initio potential supports 20 bound vib rational states for all of the five isotopomers. The rovibrational gro und state of Ne-OCS is bounded by 59.49 cm(-1), corresponding to a zer o-point energy of 23.45 cm(-1). Most of the calculated frequencies for pure rotational transitions of the five isotopomers are within 0.01 c m(-1) of the observed values. (C) 1998 Elsevier Science B.V. All right s reserved.