Dispersion of vibrational modes in benzoic acid crystals

被引:38
作者
Johnson, MR
Trommsdorff, HP
机构
[1] Univ Grenoble 1, Spectrometrie Phys Lab, CNRS, UMR5588, F-38402 St Martin Dheres, France
[2] Inst Max Von Laue Paul Langevin, F-38042 Grenoble, France
关键词
D O I
10.1016/S0009-2614(02)01311-8
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
The k-vector dispersion of vibrational excitations in benzoic acid crystals was calculated, based on force constants determined from periodic DFT calculations in a simulation box composed of four unit cells of the crystal. To compensate for the underevaluation of intermolecular attractive forces in DFT calculations, the geometry of the unit cell, measured at low temperature, was imposed. Inelastic neutron spectra, determined from the corresponding density of states, agree well with measured spectra in the region of the in-plane and out-of-plane bending modes of the carbonyl group, where the dispersion is noticeable. This result makes unnecessary alternative explanations, based on unphysical assumptions, for the structure observed in the spectra. The good agreement between experiment and calculation validates the approach used here to determine the intermolecular potential. (C) 2002 Elsevier Science B.V. All rights reserved.
引用
收藏
页码:34 / 38
页数:5
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