{"title":"Parity violation effects on the electric field gradient†","authors":"Juan J. Aucar and Alejandro F. Maldonado","doi":"10.1039/D4CP04840G","DOIUrl":null,"url":null,"abstract":"<p >The parity violation (PV) effects on the electric field gradient (EFG) and the nuclear quadrupole coupling constant (NQCC) of a wide variety of chiral systems are studied in a four-component (4c) framework. Formal expressions and calculations of the PV effects on the EFG are presented for the first time at 4c Dirac Hartree–Fock level. The chiral systems studied are XHFClY (X = C, Sn; Y = Br, I, At) molecules together with NUHXY (X, Y = F, Cl, Br, I) and NUF XY (X, Y = Cl, Br, I) uranium containing systems. We found that for the latter, calculations of PV effects on NQCC are two orders of magnitude lower than the current experimental precision and they are suitable candidates for future PV measurements in NQCC, in particular the NUHFCl chiral molecule. The dependence on the basis set, the nuclear charge distribution model and the kinetic balance prescription related to the negative-energy states is also analysed.</p>","PeriodicalId":99,"journal":{"name":"Physical Chemistry Chemical Physics","volume":" 15","pages":" 7594-7604"},"PeriodicalIF":2.9000,"publicationDate":"2025-03-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Physical Chemistry Chemical Physics","FirstCategoryId":"92","ListUrlMain":"https://pubs.rsc.org/en/content/articlelanding/2025/cp/d4cp04840g","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
The parity violation (PV) effects on the electric field gradient (EFG) and the nuclear quadrupole coupling constant (NQCC) of a wide variety of chiral systems are studied in a four-component (4c) framework. Formal expressions and calculations of the PV effects on the EFG are presented for the first time at 4c Dirac Hartree–Fock level. The chiral systems studied are XHFClY (X = C, Sn; Y = Br, I, At) molecules together with NUHXY (X, Y = F, Cl, Br, I) and NUF XY (X, Y = Cl, Br, I) uranium containing systems. We found that for the latter, calculations of PV effects on NQCC are two orders of magnitude lower than the current experimental precision and they are suitable candidates for future PV measurements in NQCC, in particular the NUHFCl chiral molecule. The dependence on the basis set, the nuclear charge distribution model and the kinetic balance prescription related to the negative-energy states is also analysed.
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions.
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