VIBRATIONAL-SPECTRA OF CATION-EXCHANGED ZEOLITE-A - EXPERIMENTAL AND MOLECULAR-DYNAMICS STUDY

被引：45

作者：

SMIRNOV, KS ^{[1
]}

LEMARIE, M ^{[1
]}

BREMARD, C ^{[1
]}

BOUGEARD, D ^{[1
]}

机构：

[1] UNIV SCI & TECHNOL LILLE,CNRS,LAB SPECTROCHIM INFRAROUGE & RAMAN,F-59655 VILLENEUVE DASCQ,FRANCE

来源：

CHEMICAL PHYSICS | 1994年 / 179卷 / 03期

关键词：

D O I：

10.1016/0301-0104(94)87020-9

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 simple potential representing the aluminosilicate framework with a simplified general valence force field and the cation-framework and cation-cation interactions with the help of charges, polarizabilities, and diamagnetic susceptibilities is used in a molecular dynamics study of the infrared and Raman spectra of cation-exchanged zeolite A with Si/Al ratio of 1. The results are compared to experimental Raman spectra of a series of dehydrated samples. The influence of the cations is evident up to 500 cm(-1). Couplings of cation and framework motions are observed, as well as couplings of cations in different sites.

引用

页码：445 / 454

页数：10

共 25 条

[1]

Allen M.P., 1987, COMPUTER SIMULATION, P145

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