dc.contributor.author |
Frontera, A.
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|
dc.contributor.author |
Escudero, D.
|
|
dc.contributor.author |
Streubel, R.
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dc.date.accessioned |
2018-09-27T10:57:20Z |
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dc.identifier.uri |
http://hdl.handle.net/11201/147815 |
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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 %. |
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dc.format |
application/pdf |
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dc.relation.isformatof |
Versió preprint del document publicat a: https://doi.org/10.1002/cphc.201301233 |
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dc.relation.ispartof |
Chemphyschem, 2014, vol. 15, p. 1599-1603 |
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dc.subject.classification |
54 - Química |
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dc.subject.other |
54 - Chemistry. Crystallography. Mineralogy |
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dc.title |
Electronic structure of N2P2 four-membered rings |
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dc.type |
info:eu-repo/semantics/article |
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dc.type |
info:eu-repo/semantics/submittedVersion |
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dc.date.updated |
2018-09-27T10:57:20Z |
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dc.date.embargoEndDate |
info:eu-repo/date/embargoEnd/2075-01-01 |
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dc.embargo |
2075-01-01 |
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dc.rights.accessRights |
info:eu-repo/semantics/embargoedAccess |
|
dc.identifier.doi |
https://doi.org/10.1002/cphc.201301233 |
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