{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,7,30]],"date-time":"2025-07-30T11:22:15Z","timestamp":1753874535835,"version":"3.41.2"},"reference-count":59,"publisher":"AIP Publishing","issue":"18","funder":[{"DOI":"10.13039\/100000161","name":"National Institute of Standards and Technology","doi-asserted-by":"publisher","award":["N\/A"],"award-info":[{"award-number":["N\/A"]}],"id":[{"id":"10.13039\/100000161","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2024,5,14]]},"abstract":"<jats:p>Rovibrational levels of low-lying electronic states of the gas-phase, diatomic molecules, PtH+ and PtH\u2212, are computed on potential-energy functions obtained by using a hybrid spin\u2013orbit configuration-interaction procedure. PtH\u2212 has a well-separated \u03a30++1 ground state, while the first two electronic states of PtH+ (\u03a30++1 and 3\u03943) are nearly degenerate. Combining the experimental photoelectron (PE) spectra of PtH\u2212 with theoretical photodetachment spectroscopy leads to an improved value for the electron affinity of PtH, EA(PtH) = (1.617 \u00b1 0.015) eV. When PtH\u2212 is a product of photodissociation of PtHCO2\u2212, its PE spectrum is broad because of rotational excitation. Temperature-dependent thermodynamic functions and thermochemistry of dissociation are computed from the theoretical energy levels. Previously published energetic quantities for PtH+ and PtH\u2212 are revised. The ground 1\u03a3+ term of PtH+ is not well described using single-reference theory.<\/jats:p>","DOI":"10.1063\/5.0207505","type":"journal-article","created":{"date-parts":[[2024,5,13]],"date-time":"2024-05-13T09:45:19Z","timestamp":1715593519000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":0,"title":["<i>Ab initio<\/i> spectroscopy and thermochemistry of the platinum hydride ions, PtH+ and PtH\u2212"],"prefix":"10.1063","volume":"160","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-7515-6761","authenticated-orcid":false,"given":"Karl K.","family":"Irikura","sequence":"first","affiliation":[{"name":"Chemical Sciences Division, National Institute of Standards and Technology , Gaithersburg, Maryland, 20899 , USA"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"317","published-online":{"date-parts":[[2024,5,13]]},"reference":[{"key":"2024051309450812900_c1","doi-asserted-by":"publisher","first-page":"93","DOI":"10.3390\/resources10090093","volume":"10","year":"2021","journal-title":"Resources"},{"key":"2024051309450812900_c2","doi-asserted-by":"publisher","first-page":"4235","DOI":"10.1021\/ja003576x","volume":"123","year":"2001","journal-title":"J.\u00a0Am. Chem. Soc."},{"key":"2024051309450812900_c3","doi-asserted-by":"publisher","first-page":"864","DOI":"10.1021\/acs.jpcb.7b06953","volume":"122","year":"2018","journal-title":"J.\u00a0Phys. Chem. B"},{"key":"2024051309450812900_c4","doi-asserted-by":"publisher","first-page":"1751","DOI":"10.1021\/acs.organomet.1c00216","volume":"40","year":"2021","journal-title":"Organometallics"},{"key":"2024051309450812900_c5","doi-asserted-by":"publisher","first-page":"8474","DOI":"10.1039\/c8cs00152a","volume":"47","year":"2018","journal-title":"Chem. Soc. Rev."},{"key":"2024051309450812900_c6","doi-asserted-by":"publisher","first-page":"104701","DOI":"10.1063\/1.2709886","volume":"126","year":"2007","journal-title":"J.\u00a0Chem. Phys."},{"key":"2024051309450812900_c7","doi-asserted-by":"publisher","first-page":"4362","DOI":"10.1039\/c9ta11712a","volume":"8","year":"2020","journal-title":"J.\u00a0Mater. Chem. A"},{"key":"2024051309450812900_c8","doi-asserted-by":"publisher","first-page":"606","DOI":"10.1002\/mas.21703","volume":"41","year":"2022","journal-title":"Mass Spectrom. Rev."},{"key":"2024051309450812900_c9","doi-asserted-by":"publisher","first-page":"071001","DOI":"10.1088\/1367-2630\/aa76fb","volume":"19","year":"2017","journal-title":"New J. Phys."},{"key":"2024051309450812900_c10","doi-asserted-by":"publisher","first-page":"060501","DOI":"10.1103\/PhysRevA.80.060501","volume":"80","year":"2009","journal-title":"Phys. Rev. A"},{"key":"2024051309450812900_c11","doi-asserted-by":"publisher","first-page":"3851","DOI":"10.1063\/1.446250","volume":"79","year":"1983","journal-title":"J.\u00a0Chem. Phys."},{"key":"2024051309450812900_c12","doi-asserted-by":"publisher","first-page":"2800","DOI":"10.1063\/1.453068","volume":"87","year":"1987","journal-title":"J.\u00a0Chem. Phys."},{"key":"2024051309450812900_c13","doi-asserted-by":"publisher","first-page":"7179","DOI":"10.1021\/ja00176a016","volume":"112","year":"1990","journal-title":"J.\u00a0Am. Chem. Soc."},{"key":"2024051309450812900_c14","doi-asserted-by":"publisher","first-page":"9678","DOI":"10.1063\/1.464346","volume":"98","year":"1993","journal-title":"J.\u00a0Chem. Phys."},{"key":"2024051309450812900_c15","doi-asserted-by":"publisher","first-page":"8500","DOI":"10.1063\/1.471600","volume":"104","year":"1996","journal-title":"J.\u00a0Chem. Phys."},{"key":"2024051309450812900_c16","doi-asserted-by":"publisher","first-page":"5563","DOI":"10.1021\/ja010382o","volume":"123","year":"2001","journal-title":"J.\u00a0Am. Chem. Soc."},{"key":"2024051309450812900_c17","doi-asserted-by":"publisher","first-page":"5565","DOI":"10.1063\/1.1456028","volume":"116","year":"2002","journal-title":"J.\u00a0Chem. Phys."},{"key":"2024051309450812900_c18","doi-asserted-by":"publisher","first-page":"4560","DOI":"10.1021\/jp210924a","volume":"116","year":"2012","journal-title":"J.\u00a0Phys. Chem. A"},{"key":"2024051309450812900_c19","doi-asserted-by":"publisher","first-page":"3699","DOI":"10.1021\/acs.jpca.7b03050","volume":"121","year":"2017","journal-title":"J.\u00a0Phys. Chem. A"},{"key":"2024051309450812900_c20","doi-asserted-by":"publisher","first-page":"104304","DOI":"10.1063\/5.0107501","volume":"157","year":"2022","journal-title":"J.\u00a0Chem. Phys."},{"key":"2024051309450812900_c21","doi-asserted-by":"publisher","first-page":"022502","DOI":"10.1103\/physreva.79.022502","volume":"79","year":"2009","journal-title":"Phys. Rev. A"},{"key":"2024051309450812900_c22","doi-asserted-by":"publisher","first-page":"9644","DOI":"10.1002\/anie.201604308","volume":"55","year":"2016","journal-title":"Angew. Chem., Int. Ed."},{"key":"2024051309450812900_c23","doi-asserted-by":"publisher","first-page":"174312","DOI":"10.1063\/5.0145567","volume":"158","year":"2023","journal-title":"J.\u00a0Chem. Phys."},{"key":"2024051309450812900_c24","doi-asserted-by":"publisher","first-page":"164108","DOI":"10.1063\/1.3119665","volume":"130","year":"2009","journal-title":"J.\u00a0Chem. Phys."},{"key":"2024051309450812900_c25","doi-asserted-by":"publisher","first-page":"1007","DOI":"10.1063\/1.456153","volume":"90","year":"1989","journal-title":"J.\u00a0Chem. Phys."},{"key":"2024051309450812900_c26","doi-asserted-by":"publisher","first-page":"6796","DOI":"10.1063\/1.462569","volume":"96","year":"1992","journal-title":"J.\u00a0Chem. Phys."},{"key":"2024051309450812900_c27","doi-asserted-by":"publisher","first-page":"7281","DOI":"10.1063\/1.1667468","volume":"120","year":"2004","journal-title":"J.\u00a0Chem. Phys."},{"key":"2024051309450812900_c28","doi-asserted-by":"publisher","first-page":"144107","DOI":"10.1063\/5.0005081","volume":"152","year":"2020","journal-title":"J.\u00a0Chem. Phys."},{"volume-title":"Molpro: a package of ab\u00a0initio programs, version 2021.2","year":"2021","key":"2024051309450812900_c29"},{"key":"2024051309450812900_c30","doi-asserted-by":"publisher","first-page":"371","DOI":"10.1063\/1.468144","volume":"101","year":"1994","journal-title":"J.\u00a0Chem. Phys."},{"volume-title":"CFOUR, beta","year":"2009","key":"2024051309450812900_c31"},{"key":"2024051309450812900_c32","doi-asserted-by":"publisher","first-page":"214108","DOI":"10.1063\/5.0004837","volume":"152","year":"2020","journal-title":"J.\u00a0Chem. Phys."},{"volume-title":"MRCC, a quantum chemical program suite","year":"2022","key":"2024051309450812900_c33"},{"key":"2024051309450812900_c34","doi-asserted-by":"publisher","first-page":"074107","DOI":"10.1063\/1.5142048","volume":"152","year":"2020","journal-title":"J.\u00a0Chem. Phys."},{"key":"2024051309450812900_c35","doi-asserted-by":"crossref","unstructured":"K. K.\n            Irikura\n          , \u201cPhysics-guided curve fitting for ab\u00a0initio diatomic spectroscopy,\u201d chemRxiv\/term\/faq.htm (2022).","DOI":"10.26434\/chemrxiv-2022-z39qc"},{"key":"2024051309450812900_c36","doi-asserted-by":"publisher","first-page":"5344","DOI":"10.1063\/1.479794","volume":"111","year":"1999","journal-title":"J.\u00a0Chem. Phys."},{"volume-title":"ePolyScat","year":"1999","key":"2024051309450812900_c37"},{"key":"2024051309450812900_c38","doi-asserted-by":"publisher","first-page":"6464","DOI":"10.1063\/1.467237","volume":"100","year":"1994","journal-title":"J.\u00a0Chem. Phys."},{"key":"2024051309450812900_c39","doi-asserted-by":"crossref","first-page":"270","DOI":"10.1145\/3311790.3397342","volume-title":"Practice and Experience in Advanced Research Computing","year":"2020"},{"key":"2024051309450812900_c40","first-page":"270","article-title":"Atomic and molecular scattering applications in an Apache airavata science Gateway in Practice and experience","volume-title":"Advanced Research Computing","year":"2020"},{"key":"2024051309450812900_c41","unstructured":"See https:\/\/amosgateway.org\/ for more information about Atomic, Molecular, and Optical Science Gateway (AMOS)."},{"key":"2024051309450812900_c42","doi-asserted-by":"publisher","first-page":"3033","DOI":"10.1063\/1.458837","volume":"93","year":"1990","journal-title":"J.\u00a0Chem. Phys."},{"key":"2024051309450812900_c43","doi-asserted-by":"publisher","first-page":"6615","DOI":"10.1039\/b810189b","volume":"10","year":"2008","journal-title":"Phys. Chem. Chem. Phys."},{"key":"2024051309450812900_c44","doi-asserted-by":"publisher","first-page":"10062","DOI":"10.1063\/1.1323503","volume":"113","year":"2000","journal-title":"J.\u00a0Chem. Phys."},{"volume-title":"Gaussian 16, Rev. B.01","year":"2017","key":"2024051309450812900_c45"},{"key":"2024051309450812900_c46","doi-asserted-by":"publisher","first-page":"114102","DOI":"10.1063\/1.3086931","volume":"130","year":"2009","journal-title":"J.\u00a0Chem. Phys."},{"key":"2024051309450812900_c47","doi-asserted-by":"publisher","first-page":"507","DOI":"10.1021\/ja01353a014","volume":"53","year":"1931","journal-title":"J.\u00a0Am. Chem. Soc."},{"key":"2024051309450812900_c48","doi-asserted-by":"publisher","first-page":"37","DOI":"10.1021\/ja01328a004","volume":"55","year":"1933","journal-title":"J.\u00a0Am. Chem. Soc."},{"edition":"2","volume-title":"JANAF Thermochemical Tables","year":"1971","key":"2024051309450812900_c49"},{"volume-title":"Thermodynamic Properties of Individual Substances","year":"1989","author":"Gurvich","key":"2024051309450812900_c50"},{"key":"2024051309450812900_c51","doi-asserted-by":"publisher","first-page":"11940","DOI":"10.1021\/jp403197t","volume":"117","year":"2013","journal-title":"J.\u00a0Phys. Chem. A"},{"key":"2024051309450812900_c52","doi-asserted-by":"publisher","first-page":"043104","DOI":"10.1063\/1.4967723","volume":"45","year":"2016","journal-title":"J.\u00a0Phys. Chem. Ref. Data"},{"key":"2024051309450812900_c53","doi-asserted-by":"publisher","first-page":"021502","DOI":"10.1063\/5.0080243","volume":"51","year":"2022","journal-title":"J.\u00a0Phys. Chem. Ref. Data"},{"key":"2024051309450812900_c54","doi-asserted-by":"publisher","first-page":"1827","DOI":"10.1088\/0953-4075\/33\/10\/301","volume":"33","year":"2000","journal-title":"J.\u00a0Phys. B: At., Mol. Opt. Phys."},{"year":"2021","key":"2024051309450812900_c55"},{"key":"2024051309450812900_c56","doi-asserted-by":"publisher","first-page":"479","DOI":"10.1016\/s0009-2614(89)87395-6","volume":"157","year":"1989","journal-title":"Chem. Phys. Lett."},{"key":"2024051309450812900_c57","doi-asserted-by":"publisher","first-page":"e26074","DOI":"10.1002\/qua.26074","volume":"120","year":"2020","journal-title":"Int. J. Quantum Chem."},{"key":"2024051309450812900_c58","doi-asserted-by":"publisher","first-page":"21","DOI":"10.1016\/j.cplett.2012.03.038","volume":"535","year":"2012","journal-title":"Chem. Phys. Lett."},{"key":"2024051309450812900_c59","doi-asserted-by":"publisher","first-page":"420","DOI":"10.1006\/jmsp.1997.7413","volume":"185","year":"1997","journal-title":"J.\u00a0Mol. Spectrosc."}],"container-title":["The Journal of Chemical Physics"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.aip.org\/aip\/jcp\/article-pdf\/doi\/10.1063\/5.0207505\/19943656\/184309_1_5.0207505.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/pubs.aip.org\/aip\/jcp\/article-pdf\/doi\/10.1063\/5.0207505\/19943656\/184309_1_5.0207505.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,5,13]],"date-time":"2024-05-13T09:45:26Z","timestamp":1715593526000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.aip.org\/jcp\/article\/160\/18\/184309\/3292398\/Ab-initio-spectroscopy-and-thermochemistry-of-the"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2024,5,13]]},"references-count":59,"journal-issue":{"issue":"18","published-print":{"date-parts":[[2024,5,14]]}},"URL":"https:\/\/doi.org\/10.1063\/5.0207505","relation":{},"ISSN":["0021-9606","1089-7690"],"issn-type":[{"type":"print","value":"0021-9606"},{"type":"electronic","value":"1089-7690"}],"subject":[],"published-other":{"date-parts":[[2024,5,14]]},"published":{"date-parts":[[2024,5,13]]},"article-number":"184309"}}