Ab-Initio Studies of the Molecular Symmetry Breaking Problem: Low Lying States of CO2 and NO2

摘要: The potential energy surfaces near the equilibrium conformation of two lowest bound triplet states CO2 and NO2 ground state have been calculated based on a multiconfiguration-SCF (MCSCF) subsequent first order CI approach. elementary basis sets were double-zeta double-zeta-plus-polarization quality. This work presents accurate characterization is expected to facilitate their experimental investigation. For this extension ab-initio calculations full three-dimensional problem not too far from conformation.