{"title":"NaMg+ 分子阳离子基态和激发态的 Fock 空间耦合簇方法。","authors":"Grzegorz Skrzyński, Monika Musial","doi":"10.1021/acs.jpca.4c04275","DOIUrl":null,"url":null,"abstract":"<p><p>This study presents a theoretical investigation of the potential energy curves (PECs) and spectroscopic constants of the NaMg<sup>+</sup> molecular cation using the intermediate Hamiltonian Fock space coupled-cluster method with singles and doubles within the (2,0) sector [IH-FS-CCSD(2,0)]. The NaMg<sup>+</sup> cation has gained scientific interest due to its potential applications in ultracold chemistry, yet it remains experimentally unexplored. We computed 20 lowest-lying PECs and assigned them to 10 dissociation limits. Our results demonstrated high accuracy, and computed curves are smooth and continuous over the entire range of interatomic distances. The study validates the effectiveness of the IH-FS-CCSD(2,0) method in describing PECs of diatomic molecular cations composed of alkali and alkaline earth metals and provides a solid theoretical foundation for further studies of NaMg<sup>+</sup> and similar systems.</p>","PeriodicalId":59,"journal":{"name":"The Journal of Physical Chemistry A","volume":" ","pages":"6972-6980"},"PeriodicalIF":2.8000,"publicationDate":"2024-08-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11345837/pdf/","citationCount":"0","resultStr":"{\"title\":\"Fock Space Coupled-Cluster Method for the Ground and Excited States of the NaMg<sup>+</sup> Molecular Cation.\",\"authors\":\"Grzegorz Skrzyński, Monika Musial\",\"doi\":\"10.1021/acs.jpca.4c04275\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><p>This study presents a theoretical investigation of the potential energy curves (PECs) and spectroscopic constants of the NaMg<sup>+</sup> molecular cation using the intermediate Hamiltonian Fock space coupled-cluster method with singles and doubles within the (2,0) sector [IH-FS-CCSD(2,0)]. The NaMg<sup>+</sup> cation has gained scientific interest due to its potential applications in ultracold chemistry, yet it remains experimentally unexplored. We computed 20 lowest-lying PECs and assigned them to 10 dissociation limits. Our results demonstrated high accuracy, and computed curves are smooth and continuous over the entire range of interatomic distances. The study validates the effectiveness of the IH-FS-CCSD(2,0) method in describing PECs of diatomic molecular cations composed of alkali and alkaline earth metals and provides a solid theoretical foundation for further studies of NaMg<sup>+</sup> and similar systems.</p>\",\"PeriodicalId\":59,\"journal\":{\"name\":\"The Journal of Physical Chemistry A\",\"volume\":\" \",\"pages\":\"6972-6980\"},\"PeriodicalIF\":2.8000,\"publicationDate\":\"2024-08-22\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11345837/pdf/\",\"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.4c04275\",\"RegionNum\":2,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"2024/8/9 0:00:00\",\"PubModel\":\"Epub\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"The Journal of Physical Chemistry A","FirstCategoryId":"1","ListUrlMain":"https://doi.org/10.1021/acs.jpca.4c04275","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2024/8/9 0:00:00","PubModel":"Epub","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
Fock Space Coupled-Cluster Method for the Ground and Excited States of the NaMg+ Molecular Cation.
This study presents a theoretical investigation of the potential energy curves (PECs) and spectroscopic constants of the NaMg+ molecular cation using the intermediate Hamiltonian Fock space coupled-cluster method with singles and doubles within the (2,0) sector [IH-FS-CCSD(2,0)]. The NaMg+ cation has gained scientific interest due to its potential applications in ultracold chemistry, yet it remains experimentally unexplored. We computed 20 lowest-lying PECs and assigned them to 10 dissociation limits. Our results demonstrated high accuracy, and computed curves are smooth and continuous over the entire range of interatomic distances. The study validates the effectiveness of the IH-FS-CCSD(2,0) method in describing PECs of diatomic molecular cations composed of alkali and alkaline earth metals and provides a solid theoretical foundation for further studies of NaMg+ and similar systems.
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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