首页 | 本学科首页   官方微博 | 高级检索  
     检索      


Electronic properties of CH4 by CI computations
Authors:JJ Eberhardt  R Moccia  M Zandomeneghi
Institution:Instituto di Chimica Fisica, 56100 Pisa, Italy
Abstract:The total electronic energy and other quantities are calculated by a configuration interaction (CI) treatment, including all single and double excitations for CH4, expanded over a large STO basis set. The correlation energy is not satisfactorily reproduced by such a basis set which is, however, able to give near Hartree-Fock (HF) results.
Keywords:
本文献已被 ScienceDirect 等数据库收录!
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