{"title":"Rovibrational calculations without model Hamiltonians: The infrared and microwave spectra of thiopropynal","authors":"Subhasish Das, Guntram Rauhut","doi":"10.1002/qua.27378","DOIUrl":null,"url":null,"abstract":"<p>Rovibrational configuration interaction theory has been used to study the rotational spectrum and low lying rovibrational states of thiopropynal, a molecule, which has recently been detected in an interstellar cloud. Geometrical parameters, fundamental vibrational transitions and spectroscopic constants are also provided. All calculations rely on an <span></span><math>\n <semantics>\n <mrow>\n <mi>n</mi>\n </mrow>\n <annotation>$$ n $$</annotation>\n </semantics></math>-mode representation of the multidimensional potential energy surface, which has been obtained from explicitly correlated coupled-cluster approaches including core correlation effects and an approximate treatment of high-order coupled-cluster terms. Comparison with experimental data is provided for several properties and the agreement was found to be excellent in most cases.</p>","PeriodicalId":182,"journal":{"name":"International Journal of Quantum Chemistry","volume":null,"pages":null},"PeriodicalIF":2.3000,"publicationDate":"2024-04-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/qua.27378","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"International Journal of Quantum Chemistry","FirstCategoryId":"92","ListUrlMain":"https://onlinelibrary.wiley.com/doi/10.1002/qua.27378","RegionNum":3,"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
Rovibrational configuration interaction theory has been used to study the rotational spectrum and low lying rovibrational states of thiopropynal, a molecule, which has recently been detected in an interstellar cloud. Geometrical parameters, fundamental vibrational transitions and spectroscopic constants are also provided. All calculations rely on an -mode representation of the multidimensional potential energy surface, which has been obtained from explicitly correlated coupled-cluster approaches including core correlation effects and an approximate treatment of high-order coupled-cluster terms. Comparison with experimental data is provided for several properties and the agreement was found to be excellent in most cases.
期刊介绍：
Since its first formulation quantum chemistry has provided the conceptual and terminological framework necessary to understand atoms, molecules and the condensed matter. Over the past decades synergistic advances in the methodological developments, software and hardware have transformed quantum chemistry in a truly interdisciplinary science that has expanded beyond its traditional core of molecular sciences to fields as diverse as chemistry and catalysis, biophysics, nanotechnology and material science.
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