{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,7,30]],"date-time":"2025-07-30T11:17:12Z","timestamp":1753874232934,"version":"3.41.2"},"reference-count":77,"publisher":"AIP Publishing","issue":"10","content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2022,9,14]]},"abstract":"<jats:p>The electronic state chromatography (ESC) effect allows the differentiation of ions in their ground and metastable states by their gaseous mobilities in the limit of low electrostatic fields. It is investigated here by means of accurate transport calculations with ab initio ion\u2013atom potentials for the Cr, Co, and Ni cations in He buffer gas near room temperature. The values for the open-shell ions in degenerate states are shown to be well approximated by using the single isotropic interaction potential. Minimalistic implementation of the multireference configuration interaction (MRCI) method is enough to describe the zero-field transport properties of metastable ions in the 3dm\u221214s configuration, such as Cr+(a6D), Co+(a5F), and Ni+(4F), due to their weak and almost isotropic interaction with He atom and the low sensitivity of the measured mobilities to the potential well region. By contrast, interactions involving the ions in the ground 3dm states, such as Cr+(a6S), Co+(a3F), and Ni+(2D), are strong and anisotropic; the MRCI potentials poorly describe their transport coefficients. Even the coupled cluster with singles, doubles, and non-iterative triples approach taking into account vectorial spin\u2013orbit coupling may not be accurate enough, as shown here for Ni+(2D). The sensitivity of ion mobility and the ESC effect to interaction potentials, similarities in ion\u2013He interactions of the studied ions in distinct configurations, accuracy and possible improvements of the ab initio schemes, and control of the ESC effect by macroscopic parameters are discussed. Extensive sets of improved interaction potentials and transport data are generated.<\/jats:p>","DOI":"10.1063\/5.0107110","type":"journal-article","created":{"date-parts":[[2022,8,15]],"date-time":"2022-08-15T19:35:34Z","timestamp":1660592134000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":3,"title":["Gaseous transport properties of the ground and excited Cr, Co, and Ni cations in He: <i>Ab initio<\/i> study of electronic state chromatography"],"prefix":"10.1063","volume":"157","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-0701-5531","authenticated-orcid":false,"given":"Alexei A.","family":"Buchachenko","sequence":"first","affiliation":[{"name":"CEST, Skolkovo Institute of Science and Technology, Skolkovo Innovation Center 1 , Moscow 121205, Russia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0857-9497","authenticated-orcid":false,"given":"Giorgio","family":"Visentin","sequence":"additional","affiliation":[{"name":"CEST, Skolkovo Institute of Science and Technology, Skolkovo Innovation Center 1 , Moscow 121205, Russia"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8171-2322","authenticated-orcid":false,"given":"Larry A.","family":"Viehland","sequence":"additional","affiliation":[{"name":"Science Department, Chatham University 2 , Pittsburgh, Pennsylvania 15232, USA"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"317","published-online":{"date-parts":[[2022,9,8]]},"reference":[{"volume-title":"Transport Properties of Ions in Gases","year":"1988","key":"2023081006180109300_c1"},{"volume-title":"Gaseous Ion Mobility, Diffusion, and Reaction","year":"2018","key":"2023081006180109300_c2"},{"volume-title":"Advances in Ion Mobility-Mass Spectrometry: Fundamentals, Instrumentation and Applications","year":"2019","author":"Donald","key":"2023081006180109300_c3"},{"key":"2023081006180109300_c4","doi-asserted-by":"publisher","first-page":"190","DOI":"10.1063\/1.439913","volume":"73","year":"1980","journal-title":"J. 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