{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,8]],"date-time":"2026-03-08T20:33:44Z","timestamp":1773002024079,"version":"3.50.1"},"reference-count":78,"publisher":"AIP Publishing","issue":"15","content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2008,10,21]]},"abstract":"<jats:p>We have examined the electronic structure and bonding of the Mn2 molecule through multireference variational calculations coupled with augmented quadruple correlation consistent basis sets. The Mn atom has a S6(4s23d5) ground state with its first excited state, D6(4s13d6), located 2.145 eV higher. For all six molecular states \u03a31g+, \u03a33u+, \u03a35g+, \u03a37u+, \u03a39g+, and \u03a311u+(1) correlating to Mn(S6)+Mn(S6), and for six undecets, i.e., \u03a011u, \u03a311g+, \u039411g, \u039411u, \u03a311u+(2), and \u03a011g with end fragments Mn(S6)+Mn(D6), complete potential energy curves have been constructed for the first time. We prove that the bonding in Mn2 dimer is of van der Waals type. The interaction of two Mn S6 atoms is hardly influenced by the total spin, as a result the six \u03a3 states, singlet (\u03a31g+) to undecet (\u03a311u+(1)), are in essence degenerate packed within an energy interval of about 70\u2002cm\u22121. Their ordering follows the spin multiplicity, the ground state being a singlet, X\u2009\u03a31g+, with binding energy De\u2008(D0)\u2248600\u2002(550)cm\u22121 at re\u22483.60\u2002\u00c5. The six undecet states related to the Mn(S6)+Mn(D6) manifold, are chemically bound with binding energies ranging from 3 (\u03a011g) to 25 (\u03a011u)kcal\/mol and bond distances about 1\u2002\u00c5 shorter than the states of the lower manifold, Mn(S6)+Mn(S6). The lowest of the undecets is of \u03a0u symmetry located 30 kcal\/mol above the X\u2009\u03a31g+ state.<\/jats:p>","DOI":"10.1063\/1.2993750","type":"journal-article","created":{"date-parts":[[2008,10,17]],"date-time":"2008-10-17T22:12:46Z","timestamp":1224281566000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":50,"title":["First principles study of the electronic structure and bonding of Mn2"],"prefix":"10.1063","volume":"129","author":[{"given":"Demeter","family":"Tzeli","sequence":"first","affiliation":[{"name":"National Hellenic Research Foundation 1 Theoretical and Physical Chemistry Institute, , 48 Vassileos Constantinou Ave., Athens 116 35, Greece"}]},{"given":"Ulises","family":"Miranda","sequence":"additional","affiliation":[{"name":"Universidad Nacional Aut\u00f3noma de M\u00e9xico 2 Instituto de Investigaciones en Materiales, , Apdo. 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