Theoretical study of the singlet electronically excited states of N-4

• 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.

Nyckelord

configuration-interaction calculations

density-functional thermochemistry

correlated molecular calculations

coupled-cluster method

gaussian-basis sets

excitation energies

perturbation-theory

scf method

tetraazatetrahedrane

tetrazete

Publikations- och innehållstyp

ref (ämneskategori)

art (ämneskategori)