Ab initio force field for aluminosilicates; Molecular dynamics simulation of the infrared spectra of zeolites

被引：7

作者：

Ermoshin, VA

Smirnov, KS

Bougeard, D

机构：

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

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

来源：

JOURNAL OF MOLECULAR STRUCTURE | 1997年 / 410卷

关键词：

ab initio calculations; force field calculation; molecular dynamics simulation; vibrational spectra of zeolite;

D O I：

10.1016/S0022-2860(96)09586-5

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 generalized valence force field for modelling the vibrational spectra of aluminosilicates is developed on the basis of ab initio calculations. The calculated frequencies in the infrared spectra of zeolites are in good agreement with the experimental measurements. The force field also explains the main features in the vibrational spectra of OH(OD) groups of protonated structures. (C) 1997 Elsevier Science B.V.

引用

页码：371 / 374

页数：4

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