A CASSCF study of the singlet-singlet and triplet-triplet spectroscopy of naphthalene |
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| Authors: | J Mauricio O Matos Björn O Roos |
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| Institution: | (1) Department of Theoretical Chemistry, Chemical Centre, P.O.B 124, S-221 00 Lund, Sweden;(2) Present address: Department of Physics of the University of Ceará, 60 000 Fortaleza, Ceará, Brazil |
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| Abstract: | Ab initio complete active space (CAS) SCF calculations have been carried out for the singlet and triplet excited states of naphthalene molecule. The CASSCF active space comprised 10 -type molecular orbitals. The basis set was of ANO type and included both diffuse functions and polarization functions. The calculated excitation energies and transition moment provide a sound theoretical basis for the assignment of the experimental singlet-singlet and triplet-triplet spectra of the naphthalene molecule. |
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| Keywords: | CASSCF Naphthalene Spectrum Transition moments Quadrupole moments |
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