| Summary: | 碩士 === 國立臺中教育大學 === 科學教育與應用學系碩士班 === 103 === The equilibrium geometries and vibrational frequencies of the singlet ground state (S0) and three triplet excited states (T1, T2 and T3) of sulfur dioxide were computed by using the density-functional theory (B3LYP and M06-2X functionals) and the coupled-cluster theory (CCSD(T)) associated with the aug-cc-pVTZ basis set. Franck-Condon factors were computed by using the approach developed by our group, from which the phosphorescence spectra of SO2 were simulated. The adiabatic excitation energies were obtained by extrapolating the CCSD(T) energies to the complete basis set (CBS) limit. The simulated phosphorescence spectra of T1 S0 are in agreement with the experiment. The calculated excitation energies are in excellent agreement with the experimental values, both of which are 3.194 eV. Although there are no experimental phosphorescence spectra of T2 and T3 for comparison, we simulate the spectra and predict that they will show broad and complicated features, with the adiabatic excitation energies 3.259 and 3.457 eV, respectively.
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