{"title":"Low-lying resonances in the linear relativistic Jahn-Teller problem G3/2,g×(t2g+eg) in octahedral molecules with a heavy central atom","authors":"L.V. Poluyanov, A.V. Fedorova","doi":"10.1016/j.chemphys.2024.112494","DOIUrl":null,"url":null,"abstract":"<div><div>The symmetry properties of vibronic Hamiltonian of the linear <span><math><mrow><msub><mrow><mi>G</mi></mrow><mrow><mn>3</mn><mo>/</mo><mn>2</mn><mo>,</mo><mi>g</mi></mrow></msub><mo>×</mo><mrow><mo>(</mo><msub><mrow><mi>t</mi></mrow><mrow><mn>2</mn><mi>g</mi></mrow></msub><mo>+</mo><msub><mrow><mi>e</mi></mrow><mrow><mi>g</mi></mrow></msub><mo>)</mo></mrow></mrow></math></span> relativistic John-Teller system are investigated and the separation of angular and radial variables is achieved. Transformation to radial adiabatic representation allows us to obtain four biradial adiabatic potential energy surfaces. Two upper surfaces include potential wells and contain quasi discrete resonances. In this work we found the positions of low-lying resonances.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"588 ","pages":"Article 112494"},"PeriodicalIF":2.0000,"publicationDate":"2024-10-21","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/S0301010424003239","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
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Abstract
The symmetry properties of vibronic Hamiltonian of the linear relativistic John-Teller system are investigated and the separation of angular and radial variables is achieved. Transformation to radial adiabatic representation allows us to obtain four biradial adiabatic potential energy surfaces. Two upper surfaces include potential wells and contain quasi discrete resonances. In this work we found the positions of low-lying resonances.
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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