氖基质中分离的ch3br -水配合物的振动光谱和从头算研究

IF 2 3区 化学 Q4 CHEMISTRY, PHYSICAL
P. Soulard, B. Tremblay
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引用次数: 0

摘要

利用傅里叶变换红外光谱首次获得了CH3Br-H2O和CH3Br-(H2O)2配合物在固体氖中100 ~ 5500 cm−1的3k波段的红外光谱。我们已经确定了这些配合物和CH3Br同型二聚体的几个振动跃迁。通过二阶Møller-Plesset (MP2)水平的计算研究了配合物的结构。将观测到的波段与计算得到的振动谱在谐波水平上进行了比较。ch3br -水异质二聚体配合物与所有ch3x -水配合物(X = F, Cl, Br和I)均形成环状结构。ch3x -水配合物系列的计算数据与实验数据也进行了比较。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Vibrational spectra and ab initio investigations of CH3Br-water complexes isolated in neon matrix
The infrared spectra of the CH3Br-H2O and CH3Br-(H2O)2 complexes have been obtain for the first time in solid neon at 3 K from 100 to 5500 cm−1 using Fourier transform infrared spectroscopy. We have identified several vibrational transitions for these complexes and also for the CH3Br homodimer. The structure of the complexes has been investigated with calculations at the second-order Møller-Plesset (MP2) level. The observed bands are compared with the calculated vibrational spectra at the harmonic level. The CH3Br-water heterodimer complex forms a cyclic structure as well as for all CH3X-water complexes (X = F, Cl, Br and I). Comparisons of calculated and experimental data for the CH3X-water complexes series are also presented.
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来源期刊
Chemical Physics
Chemical Physics 化学-物理:原子、分子和化学物理
CiteScore
4.60
自引率
4.30%
发文量
278
审稿时长
39 days
期刊介绍: Chemical Physics publishes experimental and theoretical papers on all aspects of chemical physics. In this journal, experiments are related to theory, and in turn theoretical papers are related to present or future experiments. Subjects covered include: spectroscopy and molecular structure, interacting systems, relaxation phenomena, biological systems, materials, fundamental problems in molecular reactivity, molecular quantum theory and statistical mechanics. Computational chemistry studies of routine character are not appropriate for this journal.
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