Vibrational spectra and ab initio investigations of CH3Br-water complexes isolated in neon matrix

被引：0
|
作者：
Soulard, P. [1 ]
Tremblay, B. [1 ]
机构：
[1] Sorbonne Univ, CNRS, UMR 8233, MONARIS, Case Courrier 49,4 Pl Jussieu, F-75005 Paris, France
来源：
CHEMICAL PHYSICS | 2025年 / 594卷
关键词：
Methyl bromide dimer; Methyl bromide-water complex; Hydrogen bond; Infrared spectroscopy; Neon matrix isolation; Ab initio calculations; ISOLATION INFRARED-SPECTROSCOPY; CENTER-DOT-O; BASIS-SETS; DIMERS; EMISSIONS;
D O I：
10.1016/j.chemphys.2025.112667
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 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 M empty set ller-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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页数：7
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