✦ LIBER ✦
The “true” minimum energy structure of H3SiOHAlH3. Implications for conformational preferences of bridged hydroxyl groups in zeolites
✍ Scribed by Patrick J. O'Malley; Humberto Soscun; Simon J. Collins
- Publisher
- Elsevier Science
- Year
- 1994
- Tongue
- English
- Weight
- 193 KB
- Volume
- 217
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
The true minimum energy conformation for HSSiOHAIHS (a cluster mode1 for bridged hydroxyl groups in zeolites) is obtained using ab initio molecular orbital methods at the Hat-tree-Fock and post Hartree-Fock levels. It is demonstrated that previous investigations have used a first-order transition state structure. Implications for the structure and location of bridged hydroxyl groups in zeolites is discussed.