Accurate vibrational spectra and magnetic properties of organic free radicals: the case of H2CN.

Abstract

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… (More)

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Cite this paper

@article{Barone2005AccurateVS, title={Accurate vibrational spectra and magnetic properties of organic free radicals: the case of H2CN.}, author={Vincenzo Barone and Philippe Carbonniere and Claude Pouchan}, journal={The Journal of chemical physics}, year={2005}, volume={122 22}, pages={224308} }