MOLECULAR-DYNAMICAL CALCULATION OF VIBRATIONAL-SPECTRA APPLICATION TO ZEOLITES

被引：10

作者：

SMIRNOV, KS ^{[1
]}

BOUGEARD, D ^{[1
]}

机构：

[1] ST PETERSBURG STATE UNIV,INST PHYS,ST PETERSBURG 198904,RUSSIA

来源：

JOURNAL OF MOLECULAR STRUCTURE | 1995年 / 348卷

关键词：

D O I：

10.1016/0022-2860(95)08612-Y

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：

Infrared and Raman spectra of siliceous sodalite, faujasite, zeolite A and silicalite as well as cation-exchanged zeolite A are calculated with the help of molecular dynamics using one unique harmonic force field. The results are very satisfactory and allow a microscopic interpretation of the spectra.

引用

页码：155 / 158

页数：4

共 10 条

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