{"title":"Potential Energy Curves of Hydrogen Halides HX(F, Cl, Br) with the <i>i</i>-DMFT Method.","authors":"Di Liu, Marinela Irimia, Jian Wang, Bing Yan","doi":"10.1021/acs.jpca.4c08229","DOIUrl":null,"url":null,"abstract":"<p><p>The information entropy based on the occupation numbers has been found to play a central role in a description of electron correlation within the density-matrix functional theory [<i>i</i>-DMFT, see <i>Phys. Rev. Lett.</i> <b>2022</b>, 128, 013001]. In this article, the <i>i</i>-DMFT method is applied to predict potential energy curves, equilibrium bond lengths, and harmonic vibrational frequencies for the hydrogen halides: HF, HCl, and HBr. The results are compared with other theoretical calculations and experimental spectroscopic data.</p>","PeriodicalId":59,"journal":{"name":"The Journal of Physical Chemistry A","volume":" ","pages":""},"PeriodicalIF":2.7000,"publicationDate":"2024-12-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"The Journal of Physical Chemistry A","FirstCategoryId":"1","ListUrlMain":"https://doi.org/10.1021/acs.jpca.4c08229","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
Abstract
The information entropy based on the occupation numbers has been found to play a central role in a description of electron correlation within the density-matrix functional theory [i-DMFT, see Phys. Rev. Lett.2022, 128, 013001]. In this article, the i-DMFT method is applied to predict potential energy curves, equilibrium bond lengths, and harmonic vibrational frequencies for the hydrogen halides: HF, HCl, and HBr. The results are compared with other theoretical calculations and experimental spectroscopic data.
期刊介绍：
The Journal of Physical Chemistry A is devoted to reporting new and original experimental and theoretical basic research of interest to physical chemists, biophysical chemists, and chemical physicists.
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