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Theoretical study of the singlet electronically excited states of N-4
KTH, Superseded Departments, Chemistry.ORCID iD: 0000-0003-2673-075X
2001 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 340, no 06-maj, 597-603 p.Article in journal (Refereed) 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.

Place, publisher, year, edition, pages
2001. Vol. 340, no 06-maj, 597-603 p.
Keyword [en]
configuration-interaction calculations, density-functional thermochemistry, correlated molecular calculations, coupled-cluster method, gaussian-basis sets, excitation energies, perturbation-theory, scf method, tetraazatetrahedrane, tetrazete
URN: urn:nbn:se:kth:diva-20720ISI: 000169373800030OAI: diva2:339416
QC 20100525Available from: 2010-08-10 Created: 2010-08-10Bibliographically approved

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