Open AccessMolecular structure and electronic spectrum of styrene under the external electric field
Author(s) -
Ruan Wen,
Wenbin Luo,
Zhang Li,
Zhu Zheng-He
Publication year - 2008
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.57.6207
Subject(s) - electric field , excitation , excited state , dipole , atomic physics , ground state , bond length , electric dipole transition , field (mathematics) , materials science , oscillator strength , electric dipole moment , field strength , physics , molecule , magnetic dipole , magnetic field , spectral line , quantum mechanics , mathematics , pure mathematics
The ground states of styrene under different intense electric fields ranging from 0 to 0.05a.u. are optimized using density functional theory DFT/B3P86 at 6-311G basis set level. The excitation energies and oscillator strengths under the applied electric fields are calculated employing the revised hybrid CIS-DFT method. The results show that the electronic statemolecular geometrytotal energydipole momentand excitation energy are strongly dependent on the applied electric field. As the electric field changes from 0 to 0.02a.u.many of the bond lengths of C—H increasewhile some of the bond lengths of C—H decrease. Howeverfurther increase of the electric field strength results in a increase of them both due to the charge transfer induced by the applied electric field. As to the bond lengths of C—Csome of them increasesome of them decrease and some of them remain unchanged as the electric field changes from 0 to 0.05a.u.. The dipole moment of the ground state increases sharply with the applied field strength. With the electric field increasingthe total energy of the molecule decreases. The excitation energies of the first six excited states of styrene decrease with the increase of the applied electric fieldindicating that the molecule is easy to be excited and dissociated under the electric field.