Inelastic neutron scattering and DFT study of potassium hydrogen phthalate

被引：2
作者：
Derzsi, Mariana [1 ,2 ]
Colognesi, Daniele [3 ]
机构：
[1] Univ Warsaw, Interdisciplinary Ctr Math & Computat Modeling, PL-02089 Warsaw, Poland
[2] Slovak Acad Sci, Inst Inorgan Chem, SK-84536 Bratislava, Slovakia
[3] CNR, Ist Sistemi Complessi, I-50019 Sesto Fiorentino, FI, Italy
来源：
JOURNAL OF MOLECULAR STRUCTURE | 2010年 / 967卷 / 1-3期
关键词：
Potassium hydrogen phthalate; Inelastic neutron scattering; Density functional theory; Hydrogen bond; ULTRASOFT PSEUDOPOTENTIALS; RAMAN-SPECTRA; CRYSTALS; GROWTH;
D O I：
10.1016/j.molstruc.2009.12.044
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：
Inelastic neutron scattering and solid state quantum chemistry calculations are applied to investigate the lattice vibrations in crystalline potassium hydrogen phthalate containing very short intermolecular O-H center dot center dot center dot O hydrogen bond (2.529 angstrom). The inelastic neutron scattering spectrum is interpreted in the energy range 30-3500 cm(-1) using the density function theory approach within the harmonic approximation. The one-dimensional potential of the proton moving along the short O-H center dot center dot center dot O bond is mapped and a considerable contribution of anharmonicity (about 24%) to the antisymmetric OHO stretching vibration is calculated. (C) 2010 Elsevier B.V. All rights reserved.
引用
收藏
页码：89 / 93
页数：5
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