Dipole moment, hydrogen bonding and IR spectrum of confined water

被引：92

作者：

Coudert, Francois-Xavier

Vuilleumier, Rodolphe

Boutin, Anne ^{[1
]}

机构：

[1] Univ Paris 11, CNRS, UMR 8000, Chim Phys Lab, F-91405 Orsay, France

[2] Lab Phys Theor Mat Condensee, UMR 7600, F-75252 Paris 05, France

来源：

CHEMPHYSCHEM | 2006年 / 7卷 / 12期

关键词：

confined water; density functional calculations; hydrogen bonds; IR spectroscopy; zeolites;

D O I：

10.1002/cphc.200600561

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：

(Figure Presented) Theoretically speaking: Water confined in a hydrophobic zeolite with large interconnected pores (see figure) is investigated using the Car-Parrinello molecular dynamics method (CPMD). The thermodynamic and electronic properties and the vibrational infrared spectrum of the confined water are determined. The infrared spectrum of the structural zeolite indicates that only a very small interaction between the host and the guest species occurs. © 2006 Wiley-VCH Verlag GmbH & Co. KGaA.

引用

页码：2464 / 2467

页数：4

共 39 条

[1] Adsorption of water in zeolite sodium-faujasite - A molecular simulation study [J].