在6-311+G~*基组水平上用CISD(configuration interaction with singly and doubly excited configurations)方法研究HX(X=Li-F,HBe^+,HBe)体系电子对内、对间的相关能.计算结果表明不同元素形成的HX(X=Li-F,HBe^+,HBe)体系,其价层电子...在6-311+G~*基组水平上用CISD(configuration interaction with singly and doubly excited configurations)方法研究HX(X=Li-F,HBe^+,HBe)体系电子对内、对间的相关能.计算结果表明不同元素形成的HX(X=Li-F,HBe^+,HBe)体系,其价层电子对内、对间相关能的变化较大,它们之间存在着轨道差别,不宜将其相关贡献归为简单的常数.在使用相同理论方法和相同质量基组的前提下,电子数将直接影响到电子对间相关能的大小.对于多电子体系,电子对间相关在总相关中占有优势,若将其忽略会引起较大误差.展开更多
There have been many works on alkali and earth alkali-metal crown complexes. Due to the large solvation energy of metal ions, coupled with the inherent poor basic character of oxygen in —CH2—O—CH2— unit, only very...There have been many works on alkali and earth alkali-metal crown complexes. Due to the large solvation energy of metal ions, coupled with the inherent poor basic character of oxygen in —CH2—O—CH2— unit, only very little is known about transition metal complexes of crown ether. From the viewpoint of the model system for Cu（Ⅱ） site in metalloproteins, the study of copper crown complexes has drawn much interest. The conclusion that there was no reaction between the Cu（Ⅱ） and （B15-C-5） in methanol-H2O solvent was drawn from the study of thermo-effeet. By using展开更多
文摘在6-311+G~*基组水平上用CISD(configuration interaction with singly and doubly excited configurations)方法研究HX(X=Li-F,HBe^+,HBe)体系电子对内、对间的相关能.计算结果表明不同元素形成的HX(X=Li-F,HBe^+,HBe)体系,其价层电子对内、对间相关能的变化较大,它们之间存在着轨道差别,不宜将其相关贡献归为简单的常数.在使用相同理论方法和相同质量基组的前提下,电子数将直接影响到电子对间相关能的大小.对于多电子体系,电子对间相关在总相关中占有优势,若将其忽略会引起较大误差.
文摘There have been many works on alkali and earth alkali-metal crown complexes. Due to the large solvation energy of metal ions, coupled with the inherent poor basic character of oxygen in —CH2—O—CH2— unit, only very little is known about transition metal complexes of crown ether. From the viewpoint of the model system for Cu（Ⅱ） site in metalloproteins, the study of copper crown complexes has drawn much interest. The conclusion that there was no reaction between the Cu（Ⅱ） and （B15-C-5） in methanol-H2O solvent was drawn from the study of thermo-effeet. By using
