外场作用下CO2分子结构及特性研究

以CC-PVDZ为基组，采用筛选的B1B95密度泛函方法研究了不同外电场对CO2分子结构和特性的影响. 研究发现：CO2的结构参数与电场有明显的依赖关系；CO2分子体系的总能量、偶极矩及HOMO与LUMO能级均会受电场的影响；基于外电场对能隙的影响，可以发现外电场会影响CO2参与化学反应的能力；同时CO2红外光谱的特征峰与光谱强度均会受到外电场的影响，且在外电场作用下CO2还会产生新的红外特征峰，因此可通过外电场对分子红外光谱进行调控，进而便于捕捉相关谱图信息；最后通过考察CO2分子中1C-2O键的解离势垒受外电场的影响情况，发现1C-2O键解离势垒与外电场具有极高的相关性，研究结果为电场降解CO2提供了重要的理论依据.

Molecular structure and properties of carbon dioxide under external electric field

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.