Quantum Chemistry Study of Microstructure of Molecular Sieve of APO-5 Type

摘要

Four-membered and six-membered rings were chosen as substructure units to simulate molecular sieve of APO-5 type. The stability of various orderings of AlO4 and PO4 tetrahedra in micros tracture of the APO-5 type was studied by using CNDO/2 method.By means of analysing energies of systems, frontier orbitals, charges and bond orders in detail, Loewenstein’s empirical rule is explained theoretically.