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

IF 2 3区化学 Q4 CHEMISTRY, PHYSICAL

Chemical Physics Pub Date : 2025-02-22 DOI:10.1016/j.chemphys.2025.112667

P. Soulard, B. Tremblay

引用次数: 0

Abstract

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 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.