MCSCF AND CI STUDY ON TRANSITION METAL DIMER Cr_2  

作　　者：张明瑜 李晓天 江元生 

机构地区：[1]Institute of Theoretical Chemistry,Jilin University, Changchun 130023, PRC

出　　处：《Chinese Science Bulletin》1992年第19期1623-1626,共4页

基　　金：Project supported by the National Natural Science Foundation of China

摘　　要：It is well known that the Cr—Cr bond length, 1.68 （?）, 2.5（?）, observed in Cr₂ is much shorter than that in the bulk of metal Cr, 2.5A. In the view that this evidence may relate to the existence of metal-metal multiple bonds, considerable theoretical interests have been focused on Cr₂. In the early 80’s, ab initio and configuration interaction （CI） calculations on

关 键 词：multiple BONDS electron correlation energy CONFIGURATION interaction CHROMIUM DIMER 

分 类 号：N[自然科学总论]