Molecular structure and properties of carbon dioxide under external electric field

Abstract:

Based on CC-PVDZ, the effects of different external electric fields on the molecular structure and properties of CO2 were studied by using the density functional theory B1B95 method. It is found that the geometric parameters and charge distribution of CO2 are obviously dependent on the electric field. The total energy, dipole moment, and the HOMO/LUMO energy of CO2 are influenced by the variation of the external electric field. Based on the influence of external electric field on the energy gaps of CO2, it can be found that external electric field will affect the ability of CO2 to participate in chemical reaction. The Infrared spectrum can also be affected by the external electric field. Thus the electric field can be used to regulate the Infrared spectra of molecules, and facilitate the capture of the spectral information. Moreover, the influenced of different external electric fields to the dissociation energy of 1C-2O bond in CO2 molecular is discussed, and the dissociation energy of 1C-2O bond is highly correlated with the external electric field. The results provide an important theoretical basis for the decomposition of CO2 by external electric field.