活化CO活性中心的abinitio研究

Ab Initio Study of Active Center for Activating CO

用ａｂｉｎｉｔｉｏ计算Ｃｕｍｎ－ＣＯ（ｎ＝１，２；ｍ＝０，＋１）考虑了ＣＯ与Ｃｕｍ２（ｍ＝０，＋１）结合的端位和桥位两种构型，根据计算的结果得到Ｃｕｍ２（ｍ＝０，＋１）桥位吸附有利于ＣＯ的活化，是活性中心．

Ab initio calculations were performed for the study of association complexes Cu m n CO(n=1,2;m=0,+1).Two geometrcal configuvations for Cu m 2(m=0,+1) were considered: one with the ligand bonded to a single copper atom(A), and the other with the ligand bonded to both atoms(B). The calculation results were discussed, and the conclusion was attained that Cu m 2(m=0,+1) of the bridge site adsorption CO was advantageous to activate CO and was active.