Theoretical Study of Ionization Potential and Electron Affinity of Formyhalide

The adiabatic ionization potential and adiabatic electron affinity of formyhalide in the gas phase with B3LYP,HF,MP2,MP3 and CCSD(T) methods at 6-311++G** basis set were calculated.To describe the effects of the surrounding medium,the adiabatic and vertical ionization potential,adiabatic and vertical electron affinity and reorganization energy of formyhalide in chloroform,acetone,nitromethane and water were performed with MP2/6-311++G** level.All the ionization potentials were positive values no matter whether in the gas phase or in solutions,and the IPs in solutions were smaller than the results in the gas phase and decreased with the increasing of dielectric constants in solutions.All adiabatic and vertical electron affinities of formylhalide at MP2/6-311++G** level were negative in the gas phase and all the results changed into positive values in solutions and increased with the increasing of dielectric constants in solutions.