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Theoretical study of the singlet electronically excited states of N-4
KTH, Tidigare Institutioner                               , Kemi.ORCID-id: 0000-0003-2673-075X
2001 (engelsk)Inngår i: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 340, nr 06-maj, s. 597-603Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

Vertical excitation energies for the lowest eleven singlet states of T-d N-4 were calculated using the TD-DFT method with the B3LYP functional, and at the EOM-CCSD level of theory. The vertical excitation energies for the five lowest-lying excited states were also obtained using the state-averaged CASSCF, CASPT2, CASPT3, and MRCI + Q methods. Our results show that the five lowest-lying states are of valence character. EOM-CCSD/d-aug-cc-pVTZ calculations predict that there are two weakly allowed optical transitions of T-2 symmetry at 10.44 and 10.82 eV. The transition to the third T-2 state, which is predicted to be at 10.89 eV, has an oscillator strength about one order of magnitude higher.

sted, utgiver, år, opplag, sider
2001. Vol. 340, nr 06-maj, s. 597-603
Emneord [en]
configuration-interaction calculations, density-functional thermochemistry, correlated molecular calculations, coupled-cluster method, gaussian-basis sets, excitation energies, perturbation-theory, scf method, tetraazatetrahedrane, tetrazete
Identifikatorer
URN: urn:nbn:se:kth:diva-20720ISI: 000169373800030OAI: oai:DiVA.org:kth-20720DiVA, id: diva2:339416
Merknad
QC 20100525Tilgjengelig fra: 2010-08-10 Laget: 2010-08-10 Sist oppdatert: 2017-12-12bibliografisk kontrollert

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