Potential energy surface of the 1:1 acetone-iodine molecular complex at the SCF and MP2 levels

Abstract

The ab initio potential energy surface of the 1:1 acetone-iodine complex was investigated using valence double-zeta basis sets and effective core potentials. The geometry of the complex was optimized at the SCF and MP2 levels. The most stable geometry is the structure in which the iodine molecule is collinear with the angle θ (142° for the geometry optimized at the SCF level, and 131° at the MP2 level) to the C-O bond of acetone. The angular difference shows that electron correlation is not negligible in the structure of this molecular complex. The potential is described as a double-minimum-like potential with a barrier height of 1.2 kcal mol −1 at the MP2 level. Charge redistribution analysis of the MP2 potential energy surface showed that the charge transfer from acetone to iodine was a maximum at the minimum energy.