{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,20]],"date-time":"2026-08-20T04:24:17Z","timestamp":1787199857663,"version":"build-2736575974"},"reference-count":52,"publisher":"Wiley","issue":"1","license":[{"start":{"date-parts":[[2025,1,4]],"date-time":"2025-01-04T00:00:00Z","timestamp":1735948800000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"},{"start":{"date-parts":[[2025,1,4]],"date-time":"2025-01-04T00:00:00Z","timestamp":1735948800000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/doi.wiley.com\/10.1002\/tdm_license_1.1"}],"content-domain":{"domain":["onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["J Comput Chem"],"published-print":{"date-parts":[[2025,1,5]]},"abstract":"<jats:title>ABSTRACT<\/jats:title>\n                  <jats:p>\n                    Seventeen electronic states of the dication VH\n                    <jats:sup>2+<\/jats:sup>\n                    were characterized by the SA\u2010CASSCF\/icMRCI methodology using very extended basis sets; 11 were described for the first time. Potential energy curves were constructed and the associated spectroscopic parameters evaluated. Triplet and quintet states correlating with the V\n                    <jats:sup>2+<\/jats:sup>\n                    \u2009+\u2009H channel are thermodynamic stable. For states dissociating into the channel V\n                    <jats:sup>+<\/jats:sup>\n                    \u2009+\u2009H\n                    <jats:sup>+<\/jats:sup>\n                    , avoided crossings at large distances give rise to thermodynamic metastability but do not affect the characterization of the bound region. Configuration state functions with the 3\u03c3 orbital \/doubly occupied give rise to covalent contributions to the bonding; the major contribution, however, comes from the electrostatic charge\u2010induced dipole interaction. This explains the shape and proximity of the potential energy curves beyond their equilibrium distances. Dipole moment functions and vibrationally averaged dipole moments quantify the polarity of the molecule. Spin\u2013orbit couplings give rise to complex and dense regions of very close\u2010lying \u03a9 states.\n                  <\/jats:p>","DOI":"10.1002\/jcc.27530","type":"journal-article","created":{"date-parts":[[2025,1,4]],"date-time":"2025-01-04T03:39:06Z","timestamp":1735961946000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Thermodynamic Stability in Transition Metal\u2010Hydrogen Dications: Potential Energy Curves, Spectroscopic Parameters, and Bonding for\n                    <scp>\n                      VH\n                      <sup>2<\/sup>\n                    <\/scp>\n                    <sup>+<\/sup>"],"prefix":"10.1002","volume":"46","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-2345-8770","authenticated-orcid":false,"given":"Jo\u00e3o Gabriel Farias","family":"Romeu","sequence":"first","affiliation":[{"name":"The University of Alabama Department of Chemistry and Biochemistry  Tuscaloosa Alabama USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8935-5999","authenticated-orcid":false,"given":"Fernando R.","family":"Ornellas","sequence":"additional","affiliation":[{"name":"Universidade de S\u00e3o Paulo, Instituto de Qu\u00edmica Departamento de Qu\u00edmica Fundamental  S\u00e3o Paulo Brazil"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2025,1,4]]},"reference":[{"key":"e_1_2_7_2_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.1749219"},{"key":"e_1_2_7_3_1","doi-asserted-by":"publisher","DOI":"10.1021\/j100346a007"},{"key":"e_1_2_7_4_1","doi-asserted-by":"publisher","DOI":"10.1039\/c1cp21957j"},{"key":"e_1_2_7_5_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.icarus.2012.09.034"},{"key":"e_1_2_7_6_1","doi-asserted-by":"publisher","DOI":"10.3390\/atmos7090112"},{"key":"e_1_2_7_7_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.cplett.2016.09.003"},{"key":"e_1_2_7_8_1","doi-asserted-by":"publisher","DOI":"10.1080\/0144235X.2017.1283844"},{"key":"e_1_2_7_9_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.cplett.2020.137706"},{"key":"e_1_2_7_10_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.cplett.2021.138525"},{"key":"e_1_2_7_11_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.chemphys.2018.12.014"},{"key":"e_1_2_7_12_1","article-title":"Thermodynamically Stable Diatomic Dications: The Cases of SrO2+ and SrH2","volume":"148","author":"Santos L. 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