%0 Journal Article
%T Mass spectrum of laser ionized diethyl ether clusters studied with ab initio calculation<br>乙醚团簇的激光电离质谱及从头计算
%A Wang Yan
%A Zhang Shu-Dong
%A Zhu Xiang-Jun
%A Kong Xiang-He
%A <br>王 艳
%A 张树东
%A 朱湘君
%A 孔祥和
%J 物理学报
%D 2007
%I 
%X Diethyl ether clusters were studied using both laser multiphoton ionization mass spectrum and supersonic pulsed molecular beam technique.Only less intensity ions of(E)H ,(E) _2 and(E)_2H (E stands for CH_3CH_2OCH_2CH_3),accompanying with some stronger fragmented ions of diethyl ether,were observed.Using ab initio calculation to optimize the geometric structure and calculate the energy of diethyl ether clusters at B3LYP/6-311 G(d,p)level,the results show that the most stable structure of(E)_2 is a six-side-like ring,in which the oxygen atom and the ethyl group of one molecule are located close to the ethyl group and the oxygen atom of another molecule,respectively.The binding energy of(E)_2 is 9.35?meV when considering the basis set superposition error with counterpoise method,which is equivalent to the dipole-dipole interaction between the partners.Comparing with the binding energy 221.93?meV of complex(CH_3CH_2OCH_2CH_3)-H_2O,which is associated by hydrogen bonding,it is suggested that the diethyl ether clusters are formed by weak dipole-dipole interaction and the initially formed dimmer acts as a seed for further cluster growth,meanwhile,as the binding energy decreases with size increasing,so larger clusters are not easily observed in experiment.
%K diethyl ether clusters
%K dipole-dipole interaction
%K ab initio calculation<br>乙醚团簇
%K 偶极-偶极相互作用
%K 从头计算
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=6E709DC38FA1D09A4B578DD0906875B5B44D4D294832BB8E&cid=47EA7CFDDEBB28E0&jid=29DF2CB55EF687E7EFA80DFD4B978260&aid=4299DA0D2B14C9A4&yid=A732AF04DDA03BB3&vid=014B591DF029732F&iid=5D311CA918CA9A03&sid=36F9D899819DD5C2&eid=CEE8B733082876C8&journal_id=1000-3290&journal_name=物理学报&referenced_num=0&reference_num=18