{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,20]],"date-time":"2026-08-20T15:52:54Z","timestamp":1787241174808,"version":"build-2736575974"},"reference-count":77,"publisher":"AIP Publishing","issue":"9","funder":[{"DOI":"10.13039\/501100006668","name":"Fondo para la Investigaci\u00f3n Cient\u00edfica y Tecnol\u00f3gica","doi-asserted-by":"publisher","award":["PICT-2016-2936"],"award-info":[{"award-number":["PICT-2016-2936"]}],"id":[{"id":"10.13039\/501100006668","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100006668","name":"Fondo para la Investigaci\u00f3n Cient\u00edfica y Tecnol\u00f3gica","doi-asserted-by":"publisher","award":["PICT-2020-SerieA-0052"],"award-info":[{"award-number":["PICT-2020-SerieA-0052"]}],"id":[{"id":"10.13039\/501100006668","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100002923","name":"Consejo Nacional de Investigaciones Cient\u00edficas y T\u00e9cnicas","doi-asserted-by":"publisher","award":["PIP-112-2021-0100-483CO"],"award-info":[{"award-number":["PIP-112-2021-0100-483CO"]}],"id":[{"id":"10.13039\/501100002923","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100002923","name":"Consejo Nacional de Investigaciones Cient\u00edficas y T\u00e9cnicas","doi-asserted-by":"publisher","award":["PIP-287-2021-0100-125CO"],"award-info":[{"award-number":["PIP-287-2021-0100-125CO"]}],"id":[{"id":"10.13039\/501100002923","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2023,3,7]]},"abstract":"<jats:p>The nuclear-spin-dependent parity-violation contributions to the nuclear magnetic resonance shielding and nuclear spin-rotation tensors (\u03c3PV and MPV, respectively) are known to be formally related to one another in the non-relativistic regime. In this work, the polarization propagator formalism and the linear response within the elimination of small components model are used to show a new and more general relationship between them, which is valid within the relativistic framework. The full set of the zeroth- and first-order relativistic contributions to \u03c3PV and MPV are also given here for the first time, and these results are compared with previous findings. According to four-component relativistic calculations, the electronic spin\u2013orbit effects are the most significant ones for the isotropic values of \u03c3PV and MPV in the H2X2 series of molecules (with X = O, S, Se, Te, and Po). When only scalar relativistic effects are taken into account, the non-relativistic relationship between \u03c3PV and MPV does hold. However, when the spin\u2013orbit effects are taken into consideration, this old non-relativistic relationship breaks down, and therefore, the new one must be considered.<\/jats:p>","DOI":"10.1063\/5.0141176","type":"journal-article","created":{"date-parts":[[2023,2,9]],"date-time":"2023-02-09T10:35:10Z","timestamp":1675938910000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":11,"title":["A relativistic relationship between parity-violating nuclear spin-rotation tensors and parity-violating NMR shielding tensors"],"prefix":"10.1063","volume":"158","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-3501-0957","authenticated-orcid":false,"given":"I. Agust\u00edn","family":"Aucar","sequence":"first","affiliation":[{"name":"Instituto de Modelado e Innovaci\u00f3n Tecnol\u00f3gica, CONICET, and Departamento de F\u00edsica, Facultad de Ciencias Exactas y Naturales, UNNE , Avenida Libertad 5460, W3404AAS Corrientes, Argentina"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2671-4082","authenticated-orcid":false,"given":"Mariano T.","family":"Colombo Jofr\u00e9","sequence":"additional","affiliation":[{"name":"Instituto de Modelado e Innovaci\u00f3n Tecnol\u00f3gica, CONICET, and Departamento de F\u00edsica, Facultad de Ciencias Exactas y Naturales, UNNE , Avenida Libertad 5460, W3404AAS Corrientes, Argentina"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2547-2330","authenticated-orcid":false,"given":"Gustavo A.","family":"Aucar","sequence":"additional","affiliation":[{"name":"Instituto de Modelado e Innovaci\u00f3n Tecnol\u00f3gica, CONICET, and Departamento de F\u00edsica, Facultad de Ciencias Exactas y Naturales, UNNE , Avenida Libertad 5460, W3404AAS Corrientes, Argentina"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"317","published-online":{"date-parts":[[2023,3,1]]},"reference":[{"key":"2023081104184782700_c1","doi-asserted-by":"publisher","first-page":"254","DOI":"10.1103\/physrev.104.254","volume":"104","year":"1956","journal-title":"Phys. Rev."},{"key":"2023081104184782700_c2","doi-asserted-by":"publisher","first-page":"1413","DOI":"10.1103\/physrev.105.1413","volume":"105","year":"1957","journal-title":"Phys. Rev."},{"key":"2023081104184782700_c3","doi-asserted-by":"publisher","first-page":"343","DOI":"10.1103\/physrevlett.42.343","volume":"42","year":"1979","journal-title":"Phys. Rev. Lett."},{"key":"2023081104184782700_c4","first-page":"713","article-title":"Parity nonconservation in bismuth atoms and neutral weak-interaction currents","volume":"79","year":"1980","journal-title":"Zh. Eksp. Teor. Fiz."},{"key":"2023081104184782700_c5","doi-asserted-by":"publisher","first-page":"358","DOI":"10.1016\/0370-2693(82)90736-5","volume":"117","year":"1982","journal-title":"Phys. Lett. B"},{"key":"2023081104184782700_c6","doi-asserted-by":"publisher","first-page":"2089","DOI":"10.1103\/physrevlett.51.2089","volume":"51","year":"1983","journal-title":"Phys. Rev. Lett."},{"key":"2023081104184782700_c7","doi-asserted-by":"publisher","first-page":"2784","DOI":"10.1103\/physrevlett.67.2784","volume":"67","year":"1991","journal-title":"Phys. Rev. Lett."},{"key":"2023081104184782700_c8","doi-asserted-by":"publisher","first-page":"1759","DOI":"10.1126\/science.275.5307.1759","volume":"275","year":"1997","journal-title":"Science"},{"key":"2023081104184782700_c9","doi-asserted-by":"publisher","first-page":"071601","DOI":"10.1103\/physrevlett.103.071601","volume":"103","year":"2009","journal-title":"Phys. Rev. Lett."},{"key":"2023081104184782700_c10","doi-asserted-by":"publisher","first-page":"78","DOI":"10.1393\/ncc\/i2012-11269-6","volume":"35","year":"2012","journal-title":"Nuovo Cimento"},{"key":"2023081104184782700_c11","first-page":"106","article-title":"Energy difference between right-hand and left-hand molecules, due to parity nonconservation in weak interactions of electrons with nuclei","volume":"25","year":"1977","journal-title":"Zh. Eksp. Teor. Fiz."},{"key":"2023081104184782700_c12","doi-asserted-by":"publisher","first-page":"530","DOI":"10.2533\/000942905777676119","volume":"59","year":"2005","journal-title":"Chimia"},{"key":"2023081104184782700_c13","doi-asserted-by":"publisher","first-page":"14","DOI":"10.1038\/481014a","volume":"481","year":"2012","journal-title":"Nature"},{"key":"2023081104184782700_c14","doi-asserted-by":"publisher","first-page":"275","DOI":"10.1016\/0375-9601(75)90064-x","volume":"53","year":"1975","journal-title":"Phys. Lett. A"},{"key":"2023081104184782700_c15","first-page":"188","volume-title":"Relativistic Electronic Structure Theory","author":"Schwerdtfeger","year":"2004"},{"key":"2023081104184782700_c16","doi-asserted-by":"publisher","first-page":"870","DOI":"10.1002\/chir.20911","volume":"22","year":"2010","journal-title":"Chirality"},{"key":"2023081104184782700_c17","doi-asserted-by":"publisher","first-page":"2345","DOI":"10.1080\/00268976.2013.816444","volume":"111","year":"2013","journal-title":"Mol. Phys."},{"key":"2023081104184782700_c18","doi-asserted-by":"publisher","first-page":"288","DOI":"10.1070\/qel16880","volume":"49","year":"2019","journal-title":"Quantum Electron."},{"key":"2023081104184782700_c19a","first-page":"1807","article-title":"P-odd effects in polyatomic molecules","volume":"82","year":"1982","journal-title":"Zh. Eksp. Teor. Fiz."},{"key":"2023081104184782700_c20","doi-asserted-by":"publisher","first-page":"443","DOI":"10.1016\/0375-9601(86)90072-1","volume":"115","year":"1986","journal-title":"Phys. Lett. A"},{"key":"2023081104184782700_c21","doi-asserted-by":"publisher","first-page":"217","DOI":"10.1209\/0295-5075\/5\/3\/006","volume":"5","year":"1988","journal-title":"Europhys. Lett."},{"key":"2023081104184782700_c22","doi-asserted-by":"publisher","first-page":"875","DOI":"10.1080\/00268979609484479","volume":"88","year":"1996","journal-title":"Mol. Phys."},{"key":"2023081104184782700_c23","doi-asserted-by":"publisher","first-page":"699","DOI":"10.1002\/chir.10003","volume":"13","year":"2001","journal-title":"Chirality"},{"key":"2023081104184782700_c24","doi-asserted-by":"publisher","first-page":"033402","DOI":"10.1103\/physreva.68.033402","volume":"68","year":"2003","journal-title":"Phys. Rev. A"},{"key":"2023081104184782700_c25","doi-asserted-by":"publisher","first-page":"395","DOI":"10.1002\/cphc.200390070","volume":"4","year":"2003","journal-title":"ChemPhysChem"},{"key":"2023081104184782700_c26","doi-asserted-by":"publisher","first-page":"054501","DOI":"10.1063\/1.1961321","volume":"123","year":"2005","journal-title":"J. Chem. Phys."},{"key":"2023081104184782700_c27","doi-asserted-by":"publisher","first-page":"032105","DOI":"10.1103\/physreva.74.032105","volume":"74","year":"2006","journal-title":"Phys. Rev. A"},{"key":"2023081104184782700_c28","doi-asserted-by":"publisher","first-page":"064504","DOI":"10.1063\/1.2218333","volume":"125","year":"2006","journal-title":"J. Chem. Phys."},{"key":"2023081104184782700_c29","doi-asserted-by":"publisher","first-page":"214101","DOI":"10.1063\/1.3103643","volume":"130","year":"2009","journal-title":"J. Chem. Phys."},{"key":"2023081104184782700_c30","doi-asserted-by":"publisher","first-page":"042119","DOI":"10.1103\/physreva.96.042119","volume":"96","year":"2017","journal-title":"Phys. Rev. A"},{"key":"2023081104184782700_c31","doi-asserted-by":"publisher","first-page":"1351","DOI":"10.1088\/0034-4885\/60\/11\/004","volume":"60","year":"1997","journal-title":"Rep. Prog. Phys."},{"key":"2023081104184782700_c32","doi-asserted-by":"publisher","first-page":"899","DOI":"10.1051\/jphys:019740035012089900","volume":"35","year":"1974","journal-title":"J. Phys. France"},{"key":"2023081104184782700_c33","doi-asserted-by":"publisher","first-page":"134307","DOI":"10.1063\/5.0065487","volume":"155","year":"2021","journal-title":"J. Chem. Phys."},{"key":"2023081104184782700_c34","doi-asserted-by":"publisher","first-page":"023258","DOI":"10.1103\/physrevresearch.2.023258","volume":"2","year":"2020","journal-title":"Phys. Rev. Res."},{"key":"2023081104184782700_c35","doi-asserted-by":"publisher","first-page":"025008","DOI":"10.1103\/revmodphys.90.025008","volume":"90","year":"2018","journal-title":"Rev. Mod. Phys."},{"key":"2023081104184782700_c36","doi-asserted-by":"publisher","first-page":"10598","DOI":"10.1039\/d2sc01323a","volume":"13","year":"2022","journal-title":"Chem. Sci."},{"key":"2023081104184782700_c37","doi-asserted-by":"publisher","first-page":"4439","DOI":"10.1103\/physreva.60.4439","volume":"60","year":"1999","journal-title":"Phys. Rev. A"},{"key":"2023081104184782700_c38","doi-asserted-by":"publisher","first-page":"3148","DOI":"10.1063\/1.480900","volume":"112","year":"2000","journal-title":"J. Chem. Phys."},{"key":"2023081104184782700_c39","doi-asserted-by":"publisher","first-page":"074107","DOI":"10.1063\/1.2436886","volume":"126","year":"2007","journal-title":"J. Chem. Phys."},{"key":"2023081104184782700_c40","first-page":"275","volume-title":"Advances in Quantum Chemistry","author":"L\u00f6wdin","year":"1978"},{"key":"2023081104184782700_c41","doi-asserted-by":"publisher","first-page":"543","DOI":"10.1021\/cr2002239","volume":"112","year":"2012","journal-title":"Chem. Rev."},{"key":"2023081104184782700_c42","doi-asserted-by":"publisher","first-page":"99","DOI":"10.1070\/rc2013v082n02abeh004350","volume":"82","year":"2013","journal-title":"Russ. Chem. Rev."},{"key":"2023081104184782700_c43","doi-asserted-by":"publisher","first-page":"4420","DOI":"10.1039\/c3cp52685b","volume":"16","year":"2014","journal-title":"Phys. Chem. Chem. Phys."},{"key":"2023081104184782700_c44","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1080\/01442350903432865","volume":"29","year":"2010","journal-title":"Int. Rev. Phys. Chem."},{"key":"2023081104184782700_c45","doi-asserted-by":"publisher","first-page":"522","DOI":"10.1063\/1.1522407","volume":"118","year":"2003","journal-title":"J. Chem. Phys."},{"key":"2023081104184782700_c46","doi-asserted-by":"publisher","first-page":"204119","DOI":"10.1063\/1.4721627","volume":"136","year":"2012","journal-title":"J. Chem. Phys."},{"key":"2023081104184782700_c47","doi-asserted-by":"publisher","first-page":"134107","DOI":"10.1063\/1.4796461","volume":"138","year":"2013","journal-title":"J. Chem. Phys."},{"key":"2023081104184782700_c48","first-page":"77","volume-title":"Annual Reports on NMR Spectroscopy","author":"Webb","year":"2019"},{"key":"2023081104184782700_c49","doi-asserted-by":"publisher","first-page":"094112","DOI":"10.1063\/1.4819958","volume":"139","year":"2013","journal-title":"J. Chem. Phys."},{"key":"2023081104184782700_c50a","first-page":"1656","article-title":"P-odd nuclear forces: A source of parity violation in atoms","volume":"79","year":"1980","journal-title":"Zh. Eksp. Teor. Fiz."},{"key":"2023081104184782700_c51","doi-asserted-by":"publisher","first-page":"1602","DOI":"10.1103\/physrevd.45.1602","volume":"45","year":"1992","journal-title":"Phys. Rev. D"},{"key":"2023081104184782700_c52","article-title":"The 2018 CODATA recommended values of the fundamental physical constants (Web Version 8.1)","year":"2018"},{"key":"2023081104184782700_c53","doi-asserted-by":"publisher","first-page":"083C01","DOI":"10.1093\/ptep\/ptaa104","volume":"2020","author":"Particle Data Group","journal-title":"PTEP"},{"key":"2023081104184782700_c54","doi-asserted-by":"publisher","first-page":"1173","DOI":"10.1103\/physrevd.50.1173","volume":"50","year":"1994","journal-title":"Phys. Rev. D"},{"key":"2023081104184782700_c55","doi-asserted-by":"publisher","first-page":"062802","DOI":"10.1103\/physreva.106.062802","volume":"106","year":"2022","journal-title":"Phys. Rev. A"},{"key":"2023081104184782700_c56","doi-asserted-by":"publisher","first-page":"425","DOI":"10.1002\/qua.560470603","volume":"47","year":"1993","journal-title":"Int. J. Quantum Chem."},{"key":"2023081104184782700_c57","doi-asserted-by":"publisher","first-page":"471","DOI":"10.1063\/1.1525808","volume":"118","year":"2003","journal-title":"J. Chem. Phys."},{"key":"2023081104184782700_c58","doi-asserted-by":"publisher","first-page":"194103","DOI":"10.1063\/1.4901422","volume":"141","year":"2014","journal-title":"J. Chem. Phys."},{"key":"2023081104184782700_c59","doi-asserted-by":"publisher","first-page":"e25487","DOI":"10.1002\/qua.25487","volume":"118","year":"2018","journal-title":"Int. J. Quantum Chem."},{"key":"2023081104184782700_c60","doi-asserted-by":"publisher","first-page":"6208","DOI":"10.1063\/1.479181","volume":"110","year":"1999","journal-title":"J. Chem. Phys."},{"key":"2023081104184782700_c61","doi-asserted-by":"publisher","first-page":"220","DOI":"10.1070\/pu1976v019n03abeh005140","volume":"19","year":"1976","journal-title":"Sov. Phys. Usp."},{"key":"2023081104184782700_c62","doi-asserted-by":"publisher","first-page":"23572","DOI":"10.1039\/c6cp03355e","volume":"18","year":"2016","journal-title":"Phys. Chem. Chem. Phys."},{"key":"2023081104184782700_c63","doi-asserted-by":"publisher","first-page":"793","DOI":"10.1063\/1.1725962","volume":"41","year":"1964","journal-title":"J. Chem. Phys."},{"key":"2023081104184782700_c64","doi-asserted-by":"publisher","first-page":"653","DOI":"10.1021\/cr60292a003","volume":"74","year":"1974","journal-title":"Chem. Rev."},{"key":"2023081104184782700_c65","doi-asserted-by":"publisher","first-page":"5188","DOI":"10.1021\/acs.jpclett.6b02361","volume":"7","year":"2016","journal-title":"J. Phys. Chem. Lett."},{"key":"2023081104184782700_c66","unstructured":"R.\u2008Bast, A. S. P.\u2008Gomes, T.\u2008Saue, L.\u2008Visscher, and H. J. Aa.\u2008Jensen, with contributions from I. A.\u2008Aucar, V.\u2008Bakken, K. G.\u2008Dyall, S.\u2008Dubillard, U.\u2008Ekstr\u00f6m\u2008et al. DIRAC, a Relativistic Ab Initio Electronic Structure Program, Release DIRAC21, 2021, available at 10.5281\/zenodo.5512841, see also http:\/\/www.diracprogram.org."},{"key":"2023081104184782700_c67","doi-asserted-by":"publisher","first-page":"204104","DOI":"10.1063\/5.0004844","volume":"152","year":"2020","journal-title":"J. Chem. Phys."},{"key":"2023081104184782700_c68","doi-asserted-by":"publisher","first-page":"189","DOI":"10.1016\/0092-640x(89)90008-9","volume":"42","year":"1989","journal-title":"At. Data Nucl. Data Tables"},{"key":"2023081104184782700_c69","doi-asserted-by":"publisher","first-page":"441","DOI":"10.1007\/s00214-006-0126-0","volume":"115","year":"2006","journal-title":"Theor. Chem. Acc."},{"key":"2023081104184782700_c70","doi-asserted-by":"publisher","first-page":"1217","DOI":"10.1007\/s00214-012-1217-8","volume":"131","year":"2012","journal-title":"Theor. Chem. Acc."},{"key":"2023081104184782700_c71","doi-asserted-by":"publisher","first-page":"128","DOI":"10.1007\/s00214-016-1884-y","volume":"135","year":"2016","journal-title":"Theor. Chem. Acc."},{"key":"2023081104184782700_c72","first-page":"383","volume-title":"Advances in Quantum Chemistry","author":"Sabin","year":"2005"},{"key":"2023081104184782700_c73","doi-asserted-by":"publisher","first-page":"3996","DOI":"10.1063\/1.1288371","volume":"113","year":"2000","journal-title":"J. Chem. Phys."},{"key":"2023081104184782700_c74","doi-asserted-by":"publisher","first-page":"68","DOI":"10.1007\/s002140050280","volume":"98","year":"1997","journal-title":"Theor. Chem. Acc."},{"key":"2023081104184782700_c75","doi-asserted-by":"publisher","first-page":"20234","DOI":"10.1039\/c8ra03948h","volume":"8","year":"2018","journal-title":"RSC Adv."},{"key":"2023081104184782700_c76","doi-asserted-by":"publisher","first-page":"6158","DOI":"10.1063\/1.478522","volume":"110","year":"1999","journal-title":"J. Chem. Phys."},{"key":"2023081104184782700_c77","doi-asserted-by":"publisher","first-page":"012805","DOI":"10.1103\/physreva.104.012805","volume":"104","year":"2021","journal-title":"Phys. Rev. A"}],"container-title":["The Journal of Chemical Physics"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.aip.org\/aip\/jcp\/article-pdf\/doi\/10.1063\/5.0141176\/16790295\/094306_1_online.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/pubs.aip.org\/aip\/jcp\/article-pdf\/doi\/10.1063\/5.0141176\/16790295\/094306_1_online.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,8,11]],"date-time":"2023-08-11T00:18:57Z","timestamp":1691713137000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.aip.org\/jcp\/article\/158\/9\/094306\/2881398\/A-relativistic-relationship-between-parity"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2023,3,1]]},"references-count":77,"journal-issue":{"issue":"9","published-print":{"date-parts":[[2023,3,7]]}},"URL":"https:\/\/doi.org\/10.1063\/5.0141176","relation":{},"ISSN":["0021-9606","1089-7690"],"issn-type":[{"value":"0021-9606","type":"print"},{"value":"1089-7690","type":"electronic"}],"subject":[],"published-other":{"date-parts":[[2023,3,7]]},"published":{"date-parts":[[2023,3,1]]},"article-number":"094306"}}