Electronic structure of N2P2 four-membered rings

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dc.contributor.author Frontera, A.
dc.contributor.author Escudero, D.
dc.contributor.author Streubel, R.
dc.date.accessioned 2018-09-27T10:57:20Z
dc.identifier.uri http://hdl.handle.net/11201/147815
dc.description.abstract [eng] The biradicaloid character of the ground-state structures of N2P2 rings is studied by using the high-level ab initio multiconfigurational CASPT2/CASSCF method. In order to obtain accurate descriptors, we combine two criteria : 1) singlet-triplet energy gaps and 2) relative values of the occupation numbers for bonding and antibonding orbitals associated with the radical sites. The singlet-triplet energy gaps, the occupation numbers of antibonding-like orbitals, and the weights of the main configuration state functions (CSFs) of the ground-state wavefunctions, that is, Y(1A1), are used to derive the biradicaloid character that ranges from 10-15 %.
dc.format application/pdf
dc.relation.isformatof Versió preprint del document publicat a: https://doi.org/10.1002/cphc.201301233
dc.relation.ispartof Chemphyschem, 2014, vol. 15, p. 1599-1603
dc.subject.classification 54 - Química
dc.subject.other 54 - Chemistry. Crystallography. Mineralogy
dc.title Electronic structure of N2P2 four-membered rings
dc.type info:eu-repo/semantics/article
dc.type info:eu-repo/semantics/submittedVersion
dc.date.updated 2018-09-27T10:57:20Z
dc.date.embargoEndDate info:eu-repo/date/embargoEnd/2075-01-01
dc.embargo 2075-01-01
dc.rights.accessRights info:eu-repo/semantics/embargoedAccess
dc.identifier.doi https://doi.org/10.1002/cphc.201301233


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