Theoretical Investigations of Molecules Composed only of Fluorine, Oxygen and Nitrogen: Determination of the Equilibrium Structures of FOOF, (NO)2 and FNNF and the Transition State Structure for FNNF Cis-transisomerization

摘要

The deficiencies of common ab initio methods for the reliable prediction of the equilibrium structures of compounds composed of only the fluorine, oxygen and nitrogen atoms are investigated. Specifically, the importance of using large one-particle basis sets with multiple sets of polarization functions has been studied. Additionally, the need for a set of f basis functions was investigated. Several different single reference electron correlation methods have been tested in order to determine whether it is possible for a single reference based method to be routinely used on such chemical systems. These electron correlation methods include second order Moller-Plesset perturbation theory (MP2), singles and doubles configuration interaction (CISD), the coupled pair functional (CPF) approach and singles and doubles coupled cluster (CCSD) theory. Keywords: Theoretical chemistry, Quantum chemistry, Reprints. (AW)