Electronic Structure and Hyperfine Coupling Constants for NO2 and Related Molecules

Abstract

The electronic structure of NO2 and related molecules is discussed by means of a correlation diagram between the molecular orbitals of O3 and CO2. The general properties of the hyperfine structure constants for the different kinds of orbitals are discussed and compared with the experimental results of NO2 and ClO2. The hyperfine structure constants are used to identify the symmetry properties of the ground states of NO2 and ClO2 and also to estimate some coefficients of the atomic orbitals in the LCAO MO.