{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2024,2,7]],"date-time":"2024-02-07T01:01:08Z","timestamp":1707267668378},"reference-count":21,"publisher":"Wiley","issue":"3","license":[{"start":{"date-parts":[[2004,9,7]],"date-time":"2004-09-07T00:00:00Z","timestamp":1094515200000},"content-version":"vor","delay-in-days":3843,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J Comput Chem"],"published-print":{"date-parts":[[1994,3]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:p>The equilibrium geometries, excitation energies, force constants, and vibrational frequencies of the low\u2010lying electronic states <jats:italic>X<\/jats:italic><jats:sup>2<\/jats:sup>B<jats:sub>1<\/jats:sub>, <jats:sup>2<\/jats:sup>A<jats:sub>1<\/jats:sub>, <jats:sup>2<\/jats:sup>B<jats:sub>2<\/jats:sub>, and <jats:sup>2<\/jats:sup>A<jats:sub>2<\/jats:sub> of the PF<jats:sub>2<\/jats:sub> radical have been calculated at the MRSDCI level with a double zeta plus polarization basis set. Our calculated geometry, force constants, and vibrational frequencies for the <jats:italic>X<\/jats:italic><jats:sup>2<\/jats:sup>B<jats:sub>1<\/jats:sub> state are in good agreement with experimental data. The electronic transition moments, oscillator strengths for the <jats:sup>2<\/jats:sup>A<jats:sub>1<\/jats:sub> \u2192 <jats:italic>X<\/jats:italic><jats:sup>2<\/jats:sup>B<jats:sub>1<\/jats:sub> and <jats:sup>2<\/jats:sup>A<jats:sub>2<\/jats:sub> \u2192 <jats:italic>X<\/jats:italic><jats:sup>2<\/jats:sup>B<jats:sub>1<\/jats:sub> transitions, and radiative lifetimes for the <jats:sup>2<\/jats:sup>A<jats:sub>1<\/jats:sub> and <jats:sup>2<\/jats:sup>A<jats:sub>2<\/jats:sub> states are calculated based on the MRSDCI wave functions. \u00a9 1994 by John Wiley &amp; Sons, Inc.<\/jats:p>","DOI":"10.1002\/jcc.540150309","type":"journal-article","created":{"date-parts":[[2005,1,2]],"date-time":"2005-01-02T01:01:11Z","timestamp":1104627671000},"page":"346-350","source":"Crossref","is-referenced-by-count":9,"title":["<i>Ab initio<\/i> study of low\u2010lying electronic states of the PF<sub>2<\/sub> radical"],"prefix":"10.1002","volume":"15","author":[{"given":"Z.\u2010L.","family":"Cai","sequence":"first","affiliation":[]}],"member":"311","published-online":{"date-parts":[[2004,9,7]]},"reference":[{"key":"e_1_2_1_2_2","doi-asserted-by":"publisher","DOI":"10.1021\/j100717a008"},{"key":"e_1_2_1_3_2","doi-asserted-by":"publisher","DOI":"10.1139\/v66-291"},{"key":"e_1_2_1_4_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.1727845"},{"key":"e_1_2_1_5_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.1673173"},{"key":"e_1_2_1_6_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.451837"},{"key":"e_1_2_1_7_2","doi-asserted-by":"publisher","DOI":"10.1016\/0022-2860(79)80070-8"},{"key":"e_1_2_1_8_2","doi-asserted-by":"publisher","DOI":"10.1139\/v89-304"},{"key":"e_1_2_1_9_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.1674408"},{"key":"e_1_2_1_10_2","first-page":"1","volume-title":"Modern Theoretical Chemistry","author":"Dunning T. 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