首页 | 本学科首页   官方微博 | 高级检索  
     


Extended group function calculations for H2O,NH3 and CH4
Authors:P. F. Franchini  R. Moccia  M. Zandomeneghi
Abstract:Wave functions expressed as antisymmetrized products of strongly orthogonal geminals have been evaluated for H2O, NH3 and CH4. The geminals have been expressed as linear combinations of 2 × 2 detors constructed with localized SCF -MO 's. Several ground state observables have been computed together with the electric polarizabilities and magnetic susceptibilities. In addition, a configuration interaction calculation limited to all possible double group excitations has been carried out.
Keywords:
设为首页 | 免责声明 | 关于勤云 | 加入收藏

Copyright©北京勤云科技发展有限公司  京ICP备09084417号