Density functional and CIS(D) studies on the ground and excited electronic state properties of nitrogen dioxide

摘要

We report Ab Initio and DFT calculations for the ground and the lowest five electronic excited states of nitrogen dioxide. Molecular geometries, together with the electric dipole moment, molecular dipole polarizability and first hyperpolar-izability are given for each state. We fitted the ground state (X~2 A_1) mean polarizability and anisotropy to a fourth order Taylor series expansion to account for the effect of the symmetric stretch. The first five excited states were treated using the UCIS and UCIS(D) models; these models give a poor representation of the excited state energies, but demonstrate the substantial differences between the molecular electronic properties for the six electronic states considered.