SCC-DV-X method was used for the theoretical calculation of heteropoly an- ion , [SiMoO40]4- . and heteropoly blue anions,[SiMo2 Mo10O40]6 and [SiMo4 Mo!; O' 1,-. Th. f.o.ti.. .ol...l.. orbital. , orbital e.e.gi....SCC-DV-X method was used for the theoretical calculation of heteropoly an- ion , [SiMoO40]4- . and heteropoly blue anions,[SiMo2 Mo10O40]6 and [SiMo4 Mo!; O' 1,-. Th. f.o.ti.. .ol...l.. orbital. , orbital e.e.gi.. , Fe.mi 1...l. , the o.- cupied numbers of basis functions , free valences , Mulliken populations and the fig- ure of the total density of states have been obtained. The theoretical analysis indi- cates that all the atoms in the anions participate in chemical reactions , but Oc and Od have higher chemical activities than other atonts , which is supported by the ex- perimental results. The heteropoly hue anions with the α-Keggin structure distort a little and the levels of valence orbitals demonstrate that [SiMo4 Mo8O40]8 can form a six-electron heteropoly blue anoint by accepting two electrons.展开更多
文摘SCC-DV-X method was used for the theoretical calculation of heteropoly an- ion , [SiMoO40]4- . and heteropoly blue anions,[SiMo2 Mo10O40]6 and [SiMo4 Mo!; O' 1,-. Th. f.o.ti.. .ol...l.. orbital. , orbital e.e.gi.. , Fe.mi 1...l. , the o.- cupied numbers of basis functions , free valences , Mulliken populations and the fig- ure of the total density of states have been obtained. The theoretical analysis indi- cates that all the atoms in the anions participate in chemical reactions , but Oc and Od have higher chemical activities than other atonts , which is supported by the ex- perimental results. The heteropoly hue anions with the α-Keggin structure distort a little and the levels of valence orbitals demonstrate that [SiMo4 Mo8O40]8 can form a six-electron heteropoly blue anoint by accepting two electrons.
