Excited states structure for methyl acrylate under external electric field

Abstract

The ground state parameters, the dipole moment, the charge distribution and the energies of MOs of methyl acrylate under different intense electric fields are optimized using the density functional theory (DFT)B3LYP based on the 6-311+ +G* * basis set level. The excitation energies, the wavelengths, the oscillator strengths from ground state to the first nine different excited states are calculated employing the revised hybrid CIS-DFT method (CIS-B3LYP) without external electric field, and the excited states under different electric fields are also investigated. The results show that the molecular geometry is strongly dependent on electric field strength, and the energy proves to increase before decreasing but the dipole moment behaves in a contrary manner. The excitation energies of the first nine excited states of methyl acrylate decrease with the increase of the applied electric field, indicating that the molecule is easy to excite and dissociate in the electric field .The wavelength is also increase with the increase of electric field, and its electronic transition spectrum covers from the ultraviolet to infrared.