Theoretical prediction of the state–state correlation among doublet state SNO isomers

The geometries and the harmonic vibrational frequencies for several SNO doublet state isomers have been predicted at density functional theory levels with a 6-311+G* basis set. Results have indicated that there are nine doublet states (five bent, three nearly linear and one cyclic). The ground state corresponds to a bent 2A′ SNO structure. The state–state correlation and the isomerization mechanism are also predicted by searching the transition states and the intrinsic reaction coordinate analysis. Results have indicated that the ground state is the most favorable product. The nearly linear 2A″ SNO state may be obtained from the bent 2A′ SNO state by electron transition.