{"title":"Vibrational spectra and ab initio investigations of CH3Br-water complexes isolated in neon matrix","authors":"P. Soulard, B. Tremblay","doi":"10.1016/j.chemphys.2025.112667","DOIUrl":null,"url":null,"abstract":"<div><div>The infrared spectra of the CH<sub>3</sub>Br-H<sub>2</sub>O and CH<sub>3</sub>Br-(H<sub>2</sub>O)<sub>2</sub> complexes have been obtain for the first time in solid neon at 3 K from 100 to 5500 cm<sup>−1</sup> using Fourier transform infrared spectroscopy. We have identified several vibrational transitions for these complexes and also for the CH<sub>3</sub>Br 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 CH<sub>3</sub>Br-water heterodimer complex forms a cyclic structure as well as for all CH<sub>3</sub>X-water complexes (X = F, Cl, Br and I). Comparisons of calculated and experimental data for the CH<sub>3</sub>X-water complexes series are also presented.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"594 ","pages":"Article 112667"},"PeriodicalIF":2.4000,"publicationDate":"2025-02-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chemical Physics","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0301010425000680","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
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.
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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