(1)使用密度泛函數B3LYP之交換-相關方法，對不同大小的VAPO-5簇模型做結構上的理論計算。研究結果中發現，以釩取代AFI骨架中磷或鋁的位置，一般是不會發生的。計算所得之結構可和釩K-邊緣的內置X射線吸收光譜相互比較。還原，去水合VAPO-5中孤立的釩是以單-氧雙(V4+=O)(Of)4的形式存在，而?燒，去水合的VAPO-5中，則為雙-氧雙鍵V5+O4的形式。 (2)對於三種不同系列單轉分子的內轉動之拓撲分析研究中，由分岔敘述可顯示突變和拓撲區域的類型與位能函數的一般形式和臨界點相關。當雙重障礙能量函數被表示成簡化反應座標的三次方多項式時，其過程同如基本的摺疊突變。同樣地，當三重障礙能量函數被表示成簡化反應座標的四階多項式時，其過程則同如基本尖點突變。 (1)Theoretical calculation using density functional B3LYP correlation- exchange is employed to study the structure of different sizes of the VAPO-5 clusters. The results indicate that the substitution of either the phosphorus site or aluminum site of the AFI framework by vanadium is in general not feasible. The isolates vanadium was found to exist as a mono-oxo(V4+=O)(Of)4 species for reduced, dehydrated VAPO-5 and as di-oxo V5+O4 species for calcined, dehydrated VAPO-5. (2)The topological analyses of the internal rotation of three different series of monorotor molecules are investigated in this paper. The bifurcation descriptions indicate that the types of catastrophe and topological regions are related to the generic form of potential energy function , and the critical points. When the double-barrier energy functions are represented as the third-order generic polynomial of the reduced reaction corrdinate, the process is isomorphic to the elementary fold catastrophe. Similarly, when the triple-barrier energy functions are represented as the fourth-order generic polynomial of the reduced reaction coordinate, the process is isomorphic to the elementary cusp catastrophe.
