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Ab initio SCF–MO study of the topology of the charge distribution of acid sites of zeolites

✍ Scribed by Humberto Soscún; Javier Hernández; Olga Castellano; Gilberto Díaz; Alan Hinchliffe

Publisher
John Wiley and Sons
Year
1998
Tongue
English
Weight
320 KB
Volume
70
Category
Article
ISSN
0020-7608

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✦ Synopsis

The structural, electronic, vibrational, and topologic properties of a series of acid sites of zeolites were studied at different levels of ab initio molecular orbital theory. The zeolite acid sites were modeled by using the following molecular clusters: Ž . Ž . Ž . Ž . Ž . Ž . Ž . silanol H SiOH B and the clusters H SiO H AlH B , OH SiO H Al OH B OH , 3 0 3 3 1 3 3 1 Ž . Ž . Ž . and H SiO H Al OH SiH B . The calculation of geometries and properties of these

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