期刊
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
卷 60, 期 12, 页码 2875-2882出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.saa.2004.01.022
关键词
dichloro-1,4-benzoquinones; infra-red; Raman; inelastic neutron scattering spectra
类别
Inelastic neutron scattering (INS) spectra of 2,6-dichloro- and 2,5-dichloro-1,4-benzoquinone were compared with Raman and infra-red (IR) spectra and analysed in detail below 1800 cm(-1). The analysis was based on calculations tending towards simulation of spectra by using GAUSSIAN (HE, DFT/B3LYP and BLYP/6-31G(d,p)), and auntieCLIMAX programs. The correlations between calculated and experimental (either INS or Raman and IR) frequencies enabled to analyse the problem of scaling factors (SFs). The advantages of INS technique was shown in studies of low frequency vibrations with participation of H-atoms. The macroscopic lattice effect at low temperatures on INS spectra is discussed. (C) 2004 Elsevier B.V. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据