Accurate vibrational spectra and magnetic properties of organic free radicals: the case of H2CN.
We present the structural, magnetic, and vibrational properties of H2CN 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.
Dipartimento di Chimica, Università Federico II, Complesso Monte S. Angelo, via Cintia, 1-80126 Napoli, Italy. baronev@unina.it
Vincenzo
V
Barone
Philippe
P
Carbonniere
Claude
C
Pouchan