Studies On ICl,AlCl₃,C₆H₃Br₃O Molecules Under Applied Electric Fields

In recent years,the destruction of the atmospheric ozone layer has become more and more serious,among which halogen molecules destroy the atmospheric ozone layer particularly severely.While the halogen molecules damage the ozone layer,they also cause great damage to the ecological environment and human health.The protection of the ozone layer has always been a hot issue.The halogen molecules that destroy the ozone layer can be studied from both experimental and theoretical aspects.This paper uses the combination of ab initio algorithm and density functional theory to study the physical properties of ICl、Al Cl₃ and C₆H₃Br₃O in halogen molecules through Gaussian software.In this paper,Gaussian software is used to establish stable configurations of iodine chloride molecules,aluminum chloride molecules and tribromophenol molecules,and the appropriate basis sets are selected through calculation and comparison.Calculate the changes of energy,bond length,dipole moment,infrared spectrum,charge distribution,energy gap and potential energy surface of the three kinds of halogen molecules under different external electric fields.Gaussian software is used to establish stable configurations of ICl,Al Cl₃ and C₆H₃Br₃O,and the appropriate basis sets are selected through calculation and comparison.Calculate these changes in the energy,bond length,dipole moment,infrared spectrum,charge distribution,energy gap,and potential energy surface of the three halogen molecules under different external electric fields.Studies have shown that the external electric field has a great influence on the infrared vibration intensity and infrared vibration frequency of the iodine chloride molecule.The vibration frequency gradually increases with the increase of external electric field,while the vibration intensity decreases,and the infrared spectrum absorption peak appears.Redshift phenomenon,when the external electric field gradually increases,the potential energy surface of the I-Cl bond gradually becomes larger and less prone to degradation;The bond length of Al Cl₃ molecules increases with the increase of the applied electric field.The energy of the molecular system first increases and then decreases with the increase of the applied electric field.The dipole moment first decreases and then increases with the increase of the applied electric field.Trend,when the external electric field gradually increases,the potential energy surface of the Al-Cl bond gradually becomes larger,making it more and more difficult to break;The bond length of the bromophenol molecule increases with the increase of the applied electric field.The energy of the molecular system first increases and then decreases with the increase of the applied electric field.The electric field strength increases along the reverse direction of the C-Br bond,and the C-Br bond will be easily broken,and the tribromophenol will dissociate when the electric field reaches about 0.010 au.We analyzed the potential energy surface data of iodine chloride molecules,aluminum chloride molecules and tribromophenol molecules to study the molecular dissociation at the value of the external electric field.It provides a theoretical basis for the protection of the ozone layer and the treatment of halogen molecules.