密度泛函理论计算四氯乙烯的物理特性OA

In view of the dissociation problem of tetrachloroethylene under an external electric field,the den-sity functional theory is adopted in this study to calculate the external electric field intensity at the M06-2X/DEF2TZVP level as 0.00～0.04 a.u.The physical properties of the ground state of tetrachloroethylene molecules.The results show that as the intensity of the external electric field increases,the bond length of 1C-4Cl within the molecule increases,the dipole moment increases,the total energy decreases,the energy gap decreases,the poten-tial barrier of the potential energy curve drops,and the infrared spectrum undergoes a redshift.Based on this,the time-dependent density functional theory is adopted to calculate the intensity of the external electric field at the CAM-B3LYP/DEF2TZVP level as 0.00～0.04 a.u.The relevant physical properties of tetrachloroethylene in the excited state.The results show that due to the excitation of an external electric field,the electron transition energies between two different energy levels are similar or overlap.As the intensity of the external electric field increases,the ultraviolet absorption spectrum of tetrachloroethylene undergoes a redshift,and the two peaks of the ultraviolet spectrum merge.