ABINITIO MO STUDY OF THE POTENTIAL-ENERGY SURFACE OF THE N2...CLF BINARY COMPLEX

The potential energy surface for the complex between the N2 and CIF monomer units was investigated comprehensively at the SCF/4-31G level. A minimum-energy plane is shown by a contour plot, The surface consists of 606 individual computed points which, by symmetry, give a Surface of 1296 points. Several maxima and minima are readily identified. These structures were investigated using the STO/6-31 + G** basis set at the self-consistent field level, and using the MP2/6-31 + G** basis set to include electron correlation effects. The nuclear quadrupole coupling constant and the asymmetry parameter for the nitrogen atoms in the various structures are reported.