MCO、MCONa~＋中CO催化活化的成键能研究（Ⅰ）  

A THEORETICAL STUDY OF MCO AND MCONa￣+(M=Fe,Ni)COMPLEXES WITH THE BONDING ENERGY CRITERION

作　　者：孙仁安[1] 王长生[1] 曹云芳[1] 宋海鹰[1] 苗良[1] 

机构地区：[1]辽宁师范大学化学系,辽宁师范大学计算机系

出　　处：《辽宁师范大学学报（自然科学版）》1995年第1期43-46,共4页Journal of Liaoning Normal University:Natural Science Edition

摘　　要：使用相对论赝势从头计算方法和成键能判据研究了模型化合物ＭＣＯ和ＭＣＯＮａ＋（Ｍ＝Ｆｅ，Ｎｉ）分子的电子结构，讨论了Ｍ对ＣＯ分子的活化作用及Ｎａ＋的助活化作用．由分子轨道成键能分析指出ＣＯ的次最高占据分子轨道１的消弱是使ＣＯ活化的关键，得出在模型化合物ＭＣＯＮａ＋（Ｍ＝Ｆｅ，Ｎｉ）中Ｎａ＋的引人消弱了ＣＯ的１轨道的成键强度，Ｎａ＋的助催化作用是通过电荷而非通过化学键实现的．The relativistic effectic core potential ah initio and the bonding energy criterion were used on.MCO and MCONa+ (M = Fe,Ni)complexes. The bonding energy Eb (i) of MO and Eb(AB) between atoms had been obtained. From Eb(i) and Eb(AB), it was found that the activation of 1 of CO molecule is playing an important role in activating CO, it was also found that the main effect of Na+ is like that of a point charge,essentially an electrostatic effect in MCONa+ complexes.

关 键 词：相对论赝势 成键能 催化活化 化学键 

分 类 号：O641.1[理学—物理化学]