An ab initio calculation of the vertical excitation energies of naphthalene

Abstract

The lower lying singlet and triplet states of naphthalene (C 10H 8) have been calculated by ab initio methods such as CIS, CASSCF, and CASPT2 schemes employing the correlation consistent DZP basis set. The calculated results are compared with those obtained from a recent spectroscopic study and with other previous theoretical studies. The lowest lying triplet state ( 3B u) is calculated at about 3.0 eV above the singlet ground state ( 1A g) and the first singlet-singlet excitation ( 1B 3u ← 1A g) is calculated at around 3.6eV.