%0 Journal Article
%T The excited states structure for chloroethylene under the external electric field<br>氯乙烯在外电场下的激发态结构研究
%A Zhou Ye-Hong
%A Cai Shao-Hong
%A <br>周业宏
%A 蔡绍洪
%J 物理学报
%D 2010
%I 
%X 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.
%K excited state
%K external electric field
%K excitation energy
%K oscillator strength<br>激发态
%K 外电场
%K 激发能
%K 振子强度
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=6E709DC38FA1D09A4B578DD0906875B5B44D4D294832BB8E&cid=47EA7CFDDEBB28E0&jid=29DF2CB55EF687E7EFA80DFD4B978260&aid=6C293E6F9826E309A093BCDA1A80FC22&yid=140ECF96957D60B2&vid=6AC2A205FBB0EF23&iid=708DD6B15D2464E8&sid=8EFA06477BF6FFD3&eid=91B8653BA677F599&journal_id=1000-3290&journal_name=物理学报&referenced_num=0&reference_num=21