Abstract
The equilibrium geometries, excitation energies, force constants and vibrational frequencies for the low lying electronic states X 3Σ −, a 1Δ, A 3 π and 1 1π of the PCN radical have been calculated at the multireference single and double excitation configuration interaction (MRSDCI) level with a double-zeta plus polarization basis set. Our calculated excitation energies and vibrational frequencies for these electronic states are in good agreement with available experimental data. The electronic transition dipole moment, oscillator strength for the A 3Π → X 3Σ − transition, and radiative lifetime for the A 'II state are calculated on the basis of the MRSDCI wavefunctions.
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