A THEORETICAL-STUDY OF 10 N-8 ISOMERS

The HF/3s2pld and MP2/3s2pld structures, energies and vibrational freq uencies were calculated for ten Ng isomers, corresponding to ten analo gous CH structures. Comparative calculations using density functional theory (DFT), with a cc-pVTZ basis set, were also performed. All ten s tructures were found to be local minima on the energy hypersurface at the Hartree-Fock (HF) level, whereas at the second-order Moller-Plesse t (MP2) level nine structures were stable. At the DFT level, eight loc al minima were found. The total energies were recomputed using 4s3p2dl f basis sets at the HF and MP2 levels of theory. (C) 1998 Elsevier Sci ence B.V.