{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,8]],"date-time":"2026-03-08T20:54:17Z","timestamp":1773003257748,"version":"3.50.1"},"reference-count":48,"publisher":"Wiley","issue":"9","license":[{"start":{"date-parts":[[2004,9,7]],"date-time":"2004-09-07T00:00:00Z","timestamp":1094515200000},"content-version":"vor","delay-in-days":3294,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J Comput Chem"],"published-print":{"date-parts":[[1995,9]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:p><jats:italic>Ab initio<\/jats:italic> calculations using both pseudopotential and double and triple\u2010\u03b6 all\u2010electron basis sets, with and without electron correlation (MP2, QCISD), have been performed on the \u03bb<jats:sup>4<\/jats:sup>\u2010sulfanyl (SH<jats:sub>3<\/jats:sub>), \u03bb<jats:sup>4<\/jats:sup>\u2010selanyl (SeH<jats:sub>3<\/jats:sub>), and \u03bb<jats:sup>4<\/jats:sup>\u2010tellanyl (TeH<jats:sub>3<\/jats:sub>) radicals. All\u2010electron basis sets of double\u2010\u03b6 quality predict that SH<jats:sub>3<\/jats:sub> and SeH<jats:sub>3<\/jats:sub> correspond to transition states on their respective potential energy surfaces. In contrast, the pseudopotentials of Hay and Wadt predict that SH<jats:sub>3<\/jats:sub> and SeH<jats:sub>3<\/jats:sub> correspond to local minima at the QCISD level of theory while the pseudopotentials of Christiansen and Stevens predict transition states. By comparison, TeH<jats:sub>3<\/jats:sub> proved to be a local minimum at all levels of theory. Interestingly, when a very large (triple\u2010\u03b6) all\u2010electron basis set was used, SH<jats:sub>3<\/jats:sub> proved to be a transition state; however, in this instance the potential energy surface was found to be much flatter than in the case for which a double\u2010\u03b6 basis set was used, suggesting that further improvements in the basis set may lead to a local minimum. Further improvements in the all\u2010electron selenium basis also led to a local minimum for SeH<jats:sub>3<\/jats:sub> at the QCISD level of theory. \u00a9 1995 by John Wiley &amp; Sons, Inc.<\/jats:p>","DOI":"10.1002\/jcc.540160902","type":"journal-article","created":{"date-parts":[[2005,1,2]],"date-time":"2005-01-02T01:10:01Z","timestamp":1104628201000},"page":"1055-1066","source":"Crossref","is-referenced-by-count":43,"title":["On the existence of SH<sub>3<\/sub>, SeH<sub>3<\/sub>, and TeH<sub>3<\/sub>: Discrepancies between all\u2010electron and pseudopotential calculations"],"prefix":"10.1002","volume":"16","author":[{"given":"Bruce A.","family":"Smart","sequence":"first","affiliation":[]},{"given":"Carl H.","family":"Schiesser","sequence":"additional","affiliation":[]}],"member":"311","published-online":{"date-parts":[[2004,9,7]]},"reference":[{"key":"e_1_2_1_2_2","volume":"57","author":"Schiesser C. H.","year":"1992","journal-title":"J. Chem. Soc. Chem. 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