Density functional complete study of hydrogen bonding between the dichlorine monoxide and the hydroxyl radical (Cl2O·HO)

Density functional theory was used to study the hydrogen bonding between the dichlorine monoxide and the HO radical. The energetically low-lying minima is 1 (2A′), with hydrogen bonding occurring between the hydrogen atom in the HO radical and the oxygen atom in the dichlorine monoxide. Another hydrogen bond (structures five involving two hydrogen bonds) occurs between the chlorine atom in the dichlorine monoxide and hydrogen atom in the HO radical although it has one imaginary frequency. The optimized geometry parameters and interaction energies for various isomers were calculated at the B3LYP and MP2 levels. The infrared spectra and the vibrational frequency shifts are also reported. In order to discuss the interactional essence between molecules, we carry out nature bond orbit (NBO) analysis for the complexes at B3LYP/6-311++G** level.