| Quantum Chemistry Study of Microstructure of Molecular Sieve of APO-5 Type |
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| 作者姓名： | Guo Chunxiao Hou Jun and Xu Ruren |
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| 作者单位： | Institute of Synthetic and Catalytic Chemistry，Jilin University，Changchun |
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| 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.
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Quantum Chemistry Study of Microstructure of Molecular Sieve of APO-5 Type |
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| Guo Chunxiao,Hou Jun and Xu Ruren.Quantum Chemistry Study of Microstructure of Molecular Sieve of APO-5 Type[J].Chemical Research in Chinese University,1989(1). |
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| Authors: | Guo Chunxiao Hou Jun and Xu Ruren |
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| Abstract: | 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. |
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| Keywords: | AFO-5 CNDO/2 calculation Loewenstein's rule |
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