A theoretical investigation on pressure-induced changes in the vibrational spectrum of zeolite bikitaite

被引：0
|
作者：
Fois, E [1 ]
Gamba, A
Tabacchi, G
Ferro, O
Quartieri, S
Vezzalini, G
机构：
[1] Univ Insubria, Dept Chem Phys & Math, Via Lucini 3, I-22100 Como, Italy
[2] Univ Modena, Dept Earth Sci, I-41100 Modena, Italy
[3] Univ Messina, Dept Earth Sci, I-98166 Messina, S Agata, Italy
来源：
IMPACT OF ZEOLITES AND OTHER POROUS MATERIALS ON THE NEW TECHNOLOGIES AT THE BEGINNING OF THE NEW MILLENNIUM, PTS A AND B | 2002年 / 142卷
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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：
In this paper, the vibrational spectra of the natural zeolite bikitaite obtained from ab initio MD simulations are discussed. The calculated spectra, in line with experimental IR and Raman spectra of other zeolitic systems, predict that applied pressure significantly affects the O-H and T-O vibrational frequencies. The observed broadening of the OH stretching band is attributed to pressure induced changes in the host-guest and guest-guest hydrogen bond interactions.
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页码：1877 / 1884
页数：8
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