PROTON-TRANSFER IN ZEOLITES - A SUMMARY OF RECENT AB-INITIO CALCULATIONS

被引：7

作者：

ALLAVENA, M

KASSAB, E

EVLETH, E

机构：

[1] Laboratoire de Dynamique des Interactions Moléculaires, (ER 271), Université Pierre et Marie Curie, 4 Place Jussieu

来源：

JOURNAL OF MOLECULAR STRUCTURE | 1994年 / 325卷

关键词：

D O I：

10.1016/0022-2860(94)80022-7

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A survey of recent results on proton transfer in zeolites obtained by ab initio calculations is given. The dependence of the results on the methodological procedures used are discussed, in particular the role of the cluster model which mimics the zeolite system and the various approximations which are included in the calculations.

引用

页码：85 / 93

页数：9