{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,17]],"date-time":"2026-08-17T18:28:11Z","timestamp":1786991291351,"version":"build-2736575974"},"reference-count":35,"publisher":"AIP Publishing","issue":"7","funder":[{"name":"VSB - Technical university of Ostrava","award":["SP2025\/049"],"award-info":[{"award-number":["SP2025\/049"]}]},{"name":"VSB - Technical university of Ostrava","award":["VSB\/24\/021023"],"award-info":[{"award-number":["VSB\/24\/021023"]}]},{"name":"Ambassade de France en Republique Tcheque, Czech National Agency for International Education and Research","award":["Barrande Fellowship Program for Cotutelle"],"award-info":[{"award-number":["Barrande Fellowship Program for Cotutelle"]}]},{"name":"CALMIP supercomputing center","award":["2024-p24032"],"award-info":[{"award-number":["2024-p24032"]}]}],"content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2026,8,21]]},"abstract":"<jats:p>Recently, we have proposed a method for the construction of charge-localized (approximately diabatic) basis sets of mixed rare-gas dimer cations based on the point-charge approximation of the dimer dipole moment matrix and applied it to the (NeAr)+ molecular ion [M. \u0106osi\u0107ov\u00e1 et\u00a0al., J. Chem. Phys. 163, 044303 (2025)]. In the present paper, the method is extended to be applicable to heavier rare gases, and a specific application to (KrXe)+ is presented. The extension of the original method mainly consists in considering (a) relativistic effects (the spin\u2013orbit coupling, in particular) in the electronic cloud of the studied system and (b) the polarizability of rare-gas atoms, both extensions being important for heavy rare gases. High-level ab\u00a0initio calculations using multi-reference configuration interaction methods have been performed to obtain accurate inputs to the proposed charge-localization scheme and compared with available literature data.<\/jats:p>","DOI":"10.1063\/5.0343762","type":"journal-article","created":{"date-parts":[[2026,8,17]],"date-time":"2026-08-17T17:53:38Z","timestamp":1786989218000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":0,"title":["Charge localization in diatomic ions investigated with a dipole driven approach. II. Interplay with the spin\u2013orbit coupling and polarization models, test for (KrXe)+"],"prefix":"10.1063","volume":"165","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-4080-4145","authenticated-orcid":false,"given":"Martina","family":"\u0106osi\u0107ov\u00e1","sequence":"first","affiliation":[{"name":"Department of Applied Mathematics, VSB\u2014Technical University of Ostrava 1 , 17. listopadu 2172\/15, 70800 Ostrava,","place":["Czech Republic"]},{"name":"Laboratoire de Chimie et Physique Quantiques, Universit\u00e9 de Toulouse, CNRS UMR5626 2 , 118 route de Narbonne, 31062 Toulouse Cedex 09,","place":["France"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7373-0966","authenticated-orcid":false,"given":"Thierry","family":"Leininger","sequence":"additional","affiliation":[{"name":"Laboratoire de Chimie et Physique Quantiques, Universit\u00e9 de Toulouse, CNRS UMR5626 2 , 118 route de Narbonne, 31062 Toulouse Cedex 09,","place":["France"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6722-6640","authenticated-orcid":false,"given":"Ren\u00e9","family":"Kalus","sequence":"additional","affiliation":[{"name":"Department of Applied Mathematics, VSB\u2014Technical University of Ostrava 1 , 17. listopadu 2172\/15, 70800 Ostrava,","place":["Czech Republic"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0004-0271-9809","authenticated-orcid":false,"given":"Florent Xavier","family":"Gad\u00e9a","sequence":"additional","affiliation":[{"name":"Laboratoire de Chimie et Physique Quantiques, Universit\u00e9 de Toulouse, CNRS UMR5626 2 , 118 route de Narbonne, 31062 Toulouse Cedex 09,","place":["France"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"317","published-online":{"date-parts":[[2026,8,17]]},"reference":[{"key":"2026081713533431600_c1","doi-asserted-by":"publisher","first-page":"195","DOI":"10.1007\/bf01384514","article-title":"A DIM model for homogeneous noble-gas ionic clusters","volume":"8","year":"1988","journal-title":"Z. 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