WATER-ADSORPTION ON ZEOLITES - AB-INITIO INTERPRETATION OF IR DATA

被引：136

作者：

PELMENSCHIKOV, AG ^{[1
]}

VANSANTEN, RA ^{[1
]}

机构：

[1] NOVOSIBIRSK CATALYSIS INST,NOVOSIBIRSK 630090,RUSSIA

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1993年 / 97卷 / 41期

关键词：

D O I：

10.1021/j100143a025

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：

Ab-initio 6-31G* OH frequency calculations show the water molecule complex with the bridging OH group of zeolites to be hydrogen-bonded. The experimental 3390- and 3695-cm-1 frequencies of the complex are interpreted to belong to the water OH group interacting with the surface by two hydrogen bonds and to the other slightly perturbed water OH group, respectively. The broad approximately 2900-, approximately 2450-, and approximately 1700-cm-1 bands are explained on the basis of a theory of OH band profiles of hydrogen-bonded complexes to be the so-called (A, B, C) trio, caused by resonant interactions between the nu(OH) +/- nu(OH...O) combination modes and the delta(OH) and gamma(OH) overtones of the perturbed bridging OH group.

引用

页码：10678 / 10680

页数：3

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