Electronic structure of Ne-H-Cl and Ne-Cl-H using the G1, G2 and MP4 methods

摘要

The potential energy surface for the Ne-HCl Van der Waals complex is calculated using fourth-order Moller-Plesset perturbation theory (MP4) employing both 6-311G**, cc-pVDZ and AUG-cc-pVDZ basis sets. The global minimum occurs at the linear Ne-H-CI configuration. The binding energy of the Linear Ne-H-Cl and Ne-Cl-H configurations has also been calculated using G1, G2 and MP4 methods. The G1 and G2 methods cannot predict the relative stability of the complexes, since the difference in the 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 that 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. [References: 21]