A MP2/6-31G* intermolecular potential energy surface for the F 2-F2 system

Abstract

Intermolecular potential energy surface for the F2-F2 system has been obtained using MP2/6-31G* computations for 20,724 different geometries with F-F bond length left relaxed to be optimized. Counterpoise correction has been used to eliminate the basis set superposition error. Characteristics of the potential energy curves such as well-depth, position of the potential minimum, well-width and hard-sphere collision diameter have been studied in detail. Molecular volume, vibrational harmonic frequencies and thermochemical stabilities (compared to the two isolated F2 monomers) corresponding to the optimized structures of the F2-F 2 complex have also been calculated and studied. © 2004 Elsevier B.V. All rights reserved.