Open AccessThe excited states structure for chloroethylene under the external electric field
Author(s) -
Zhou Ye-Hong,
Cai Shao-Hong
Publication year - 2010
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.59.7749
Subject(s) - excited state , electric field , excitation , dipole , atomic physics , oscillator strength , ground state , physics , electric dipole transition , electric dipole moment , field (mathematics) , potential energy , magnetic dipole , quantum mechanics , spectral line , mathematics , pure mathematics
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.