Accurate vibrational spectra and magnetic properties of organic free radicals:The case of H_2CN

摘要

We present the structural,magnetic,and vibrational properties of H_2CN 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.