ELECTRONIC-STRUCTURE OF NE-H-CL AND NE-CL-H USING THE G1, G2 AND MP4 METHODS

The potential energy surface for the Ne-HCl Van der Waals complex is c alculated using fourth-order Moller-Plesset perturbation theory (MP4) employing both 6-311G*, cc-pVDZ and AUG-cc-pVDZ basis sets. The globa l minimum occurs at the linear Ne-H-CI configuration. The binding ener gy of the Linear Ne-H-Cl and Ne-Cl-H configurations has also been calc ulated using G1, G2 and MP4 methods. The G1 and G2 methods cannot pred ict the relative stability of the complexes, since the difference in t he calculated binding energies is small. In all the calculations, the binding energy of the Ne-H-CI and Ne-CI-H complex is low compared to t hat of the Ar-HCl Van der Waals complex for which D-2= 2.096 kJ/mol. ( C) 1998 Published by Elsevier Science B.V. All rights reserved.