%0 Journal Article
%T Molecular structure and electronic spectrum of CaS under electric fields<br>电场作用下CaS的分子结构和电子光谱
%A He Jian-Yong
%A Long Zheng-Wen
%A Long Chao-Yun
%A Cai Shao-Hong
%A <br>何建勇
%A 隆正文
%A 龙超云
%A 蔡绍洪
%J 物理学报
%D 2010
%I 
%X The method B3LYP of the density functional theory (DFT) at 6-311++G(d, p) level has been used to obtain equilibrium structure of the ground state of CaS molecule, optimized parameters, dipole moment, charge distribution, HOMO energy level, LUMO energy level, energy gaps, infrared spectrum and harmonic frequency under different external electric fields rang ing from -0.03 a.u. to 0.045 a.u. The results shows that with increasing the external electric field, the molecular geometry becomes strongly dependent o...
%K external electric field
%K optimized parameters
%K energy gap
%K excitation<br>外电场
%K 结构参数
%K 能隙
%K 激发
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=6E709DC38FA1D09A4B578DD0906875B5B44D4D294832BB8E&cid=47EA7CFDDEBB28E0&jid=29DF2CB55EF687E7EFA80DFD4B978260&aid=D96E0A7EB604C055DCBF407EA08C4690&yid=140ECF96957D60B2&vid=6AC2A205FBB0EF23&iid=38B194292C032A66&sid=1CF15D8E59774A81&eid=C48302AEE9AFB6AE&journal_id=1000-3290&journal_name=物理学报&referenced_num=0&reference_num=18