http://www.cnr.it/ontology/cnr/individuo/prodotto/ID17021
Singlet-triplet energy gap of a diarylnitroxide diradical by an accurate many-body perturbative approach (Articolo in rivista)
- Type
- Label
- Singlet-triplet energy gap of a diarylnitroxide diradical by an accurate many-body perturbative approach (Articolo in rivista) (literal)
- Anno
- 2011-01-01T00:00:00+01:00 (literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
- 10.1039/c0cp01878c (literal)
- Alternative label
Barone, Vincenzo; Cacelli, Ivo; Ferretti, Alessandro; Monti, Susanna; Prampolini, Giacomo (2011)
Singlet-triplet energy gap of a diarylnitroxide diradical by an accurate many-body perturbative approach
in PCCP. Physical chemistry chemical physics (Print)
(literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
- Barone, Vincenzo; Cacelli, Ivo; Ferretti, Alessandro; Monti, Susanna; Prampolini, Giacomo (literal)
- Pagina inizio
- Pagina fine
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
- Rivista
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo
- Note
- ISI Web of Science (WOS) (literal)
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
- CNR UOS Pisa; Scuola Normale Superiore di Pisa; University of Pisa (literal)
- Titolo
- Singlet-triplet energy gap of a diarylnitroxide diradical by an accurate many-body perturbative approach (literal)
- Abstract
- We report on the calculation of the spin-spin coupling term J in a diarylnitroxide diradical system which is a slightly simplified version of a recently synthesized stable species with a triplet ground state. We have applied our complementary space perturbative approach using virtual orbitals appropriately modified with the aim of investigating, through molecular fragmentation, the effects of the non-bridge aryls. We show how by using multireference CI techniques it is now possible to obtain accurate and reliable values of J even for large organic radicals, the basic units of longer chain polyradical systems. (literal)
- Prodotto di
- Autore CNR
Incoming links:
- Prodotto
- Autore CNR di
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#rivistaDi