NFeN结构和性质及反应势能曲线

doi:10.3866/PKU.WHXB20110522

Abstract

Abstract:

The geometrical structures, electronic structures, energetics and vibrational frequencies of bent and linear NFeN molecules with different spin multiplicities were studied at the B3LYP/6-311+G(d) level. We find that: (1) the Fe―N bond length is about 155 pm for singlet states and this is shorter than those in triplets and in quintets; (2) the electronic structures of triplet bent NFeN are more complicated than that of the others. Natural bonding orbital and Mulliken population data indicate that the Fe―N bond displays ionicity; (3) the most stable electronic state among all the states is 1⁵A₂ and the energies of 1³B₁, 1³A₂, 1³B₂, and 11A1 are similar, however, the most stable electronic state of linear NFeN is ³Δ_g. This reaction is endothermic because the energies of all the states are higher than those of the ground state Fe(a⁵D)+N₂(X¹Σ_g⁺) reactants while Fe(a⁵D)+2N(⁴S) is exothermic; (4) according to the calculated structure and vibrational characteristics the 1³B₁ state might be observed in the reported experiments; (5) compared with our previous results the structures of the FeN₂ complexes are very different from that of the NFeN compound; (6) the Fe atom direct insertion reaction into the triple bonds of N₂ is especially difficult because of the energy barriers in the reaction potential energy curves.

Key words: Density functional theory, Iron atom, Nitrogen molecule, NFeN

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CAI Yue-Piao, WANG Chao-Jie. Structures and Properties of NFeN and the Reaction Potential Energy Curves[J]. Acta Phys. -Chim. Sin. 2011, 27(06), 1346-1356. doi: 10.3866/PKU.WHXB20110522

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Structures and Properties of NFeN and the Reaction Potential Energy Curves

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