Theoretical investigation of ground and excited states of the methylene amidogene radical (H(2)CN)

Wolfgang Eisfeld
Journal of Chemical Physics 2004 April 1, 120 (13): 6056-63
The excited states and the absorption spectrum of the methylene amidogene radical are studied by high-level ab initio calculations. The multireference configuration interaction method was used in combination with different basis sets and basis set extrapolation to compute equilibrium geometries, harmonic frequencies, and excitation energies of the four lowest doublet electronic states of the title species. Potential curves and transition dipole moment functions were determined along the normal mode coordinates of the electronic ground state. These functions were employed to determine vibronic absorption spectra. The intensities of dipole forbidden but vibronically allowed transitions were calculated by explicitly evaluating integrals over the vibrational wave functions and the transition dipole functions of the involved electronic states. By this method the oscillator strengths of the dipole allowed (2)A(1)<--(2)B(2) and the dipole forbidden (2)B(1)<--(2)B(2) bands were computed. It turns out that the dipole forbidden transition is two orders of magnitude weaker than the dipole allowed one. The 0-0 excitation energies are found to be 30 256 cm(-1) for the (2)B(1) state and 34,646 cm(-1) for the (2)A(1) state. From the combined results of the excitation energies and oscillator strengths it is concluded that the experimentally observed peaks must be due to the (2)A(1) state, in contradiction to earlier assignments.

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