Barone Vincenzo, Carbonniere Philippe, Pouchan Claude
Dipartimento di Chimica, Università Federico II, Complesso Monte S. Angelo, via Cintia, 1-80126 Napoli, Italy.
J Chem Phys. 2005 Jun 8;122(22):224308. doi: 10.1063/1.1924592.
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.
我们展示了使用二阶微扰方法计算得到的H2CN的结构、磁性和振动特性，其中在耦合簇水平评估的平衡值和谐波频率与通过混合Hartree-Fock/ Kohn-Sham方法获得的非谐和振动平均贡献相结合。我们的计算得出了非常精确的结果，并建议对实验振动归属进行一些修正。
