Accurate vibrational spectra and magnetic properties of organic free radicals: The case of H 2CN
Résumé
We present the structural, magnetic, and vibrational properties of H2 CN computed using a second-order perturbative approach in which equilibrium values and harmonic frequencies evaluated at the coupled-cluster level are combined with anharmonic and vibrational averaging contributions obtained by hybrid Hartree-Fock/Kohn-Sham methods. Our computations lead to remarkably accurate results and suggest some revision of the experimental vibrational assignments. © 2005 American Institute of Physics.