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The excited states structure for chloroethylene under the external electric field

Zhou Ye-Hong Cai Shao-Hong

The excited states structure for chloroethylene under the external electric field

Zhou Ye-Hong, Cai Shao-Hong
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Publishing process
  • Received Date:  18 November 2009
  • Accepted Date:  11 January 2010
  • Published Online:  15 November 2010

The excited states structure for chloroethylene under the external electric field

  • 1. (1)School of Science, Guizhou University, Guiyang 550025, China; (2)The Key Laboratory of Economic System Simulation, Guizhou College of Finance and Economics, Guiyang 550004 China

Abstract: The ground states parameters, dipole moment, charge distribution of chloroethylene under different intense electric fields ranging from 0 to 0.05 a. u. are optimized using density functional theory (DFT)B3P86 at 6-311G basis set level. Without external electric fields, the excitation energy, wavelength, oscillator strengths from ground state to the first nine different excited states are calculated by employing the revised hybrid CIS-DFT method (CIS-B3P86) and the excited states under different electric fields are also investigated. The results show that with increasing the electric field the molecular geometry is strongly dependent on the field strength. The whole energy are proved firstly increasing, then decreasing and the dipole moment firstly decreasing then increasing. The excitation energies of the first nine excited states of chloroethylene decrease with the increase of the applied electric field, indicating that the molecule is easy to be excited and dissociated under the electric field.

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