The electronic states of the azines. VI. 1,3,5-triazine, studied by VUV absorption, near-threshold electron energy-loss spectroscopy and ab initio multi-reference configuration interaction calculations

Abstract

The results of large-scale ab initio CI calculations on the electronic states of 1,3,5-triazine, using a multi-reference multi-root CI (MRD-CI) method are related to new VUV absorption and low-energy electron energy-loss (EEL) measurements, leading to detailed spectral assignments. Vertical transition energies are computed to within 0.6 eV for all and 0.3 eV for most of the low-lying electronic states. The computations are extended to cationic states and to the evaluation of ground state molecular electronic properties of the molecule.