{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,4]],"date-time":"2025-10-04T07:53:31Z","timestamp":1759564411987,"version":"3.41.2"},"reference-count":34,"publisher":"AIP Publishing","issue":"14","content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2005,10,8]]},"abstract":"<jats:p>The heavier alkali-metal monosulfides (KS, RbS, CsS, and FrS) have been studied by high-level ab initio calculations. The RCCSD(T) method has been employed, combined with large flexible valence basis sets. All-electron basis sets are used for potassium and sulfur, with effective core potentials being used for the other metals, describing the core electrons. Potential-energy curves are calculated for the lowest two neutral and cationic states: all neutral monosulfide species have a \u03a02 ground state, in contrast with the alkali-metal monoxide species, which undergo a change in the electronic ground state from \u03a02 to \u03a3+2 as the group is descended. In the cases of KS, RbS, and CsS, spin-orbit curves are also calculated. We also calculate potential-energy curves for the lowest \u03a3\u22123 and \u03a03 states of the cations. From the potential-energy curves, spectroscopic constants are derived, and for KS the spectroscopic results are compared to experimental spectroscopic values. Ionization energies, dissociation energies, and heats of formation are also calculated; for KS, we explore the effects of relativity and basis set extrapolation on these values.<\/jats:p>","DOI":"10.1063\/1.2042450","type":"journal-article","created":{"date-parts":[[2005,10,7]],"date-time":"2005-10-07T22:00:58Z","timestamp":1128722458000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":7,"title":["Heavier alkali-metal monosulfides (KS, RbS, CsS, and FrS) and their cations"],"prefix":"10.1063","volume":"123","author":[{"given":"Edmond P. F.","family":"Lee","sequence":"first","affiliation":[{"name":"University of Southampton School of Chemistry, , Highfield, Southampton SO17 1BJ United Kingdom and Department of Applied Biology and Chemical Technology, , Hung Hom, Hong Kong"},{"name":"Hong Kong Polytechnic University School of Chemistry, , Highfield, Southampton SO17 1BJ United Kingdom and Department of Applied Biology and Chemical Technology, , Hung Hom, Hong Kong"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Timothy G.","family":"Wright","sequence":"additional","affiliation":[{"name":"University of Nottingham School of Chemistry, , University Park, Nottingham NG7 2RD, United Kingdom"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"317","published-online":{"date-parts":[[2005,10,11]]},"reference":[{"key":"2023073107573546700_c1","doi-asserted-by":"publisher","first-page":"137","DOI":"10.1063\/1.457500","volume":"91","year":"1989","journal-title":"J. Chem. 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