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窒素分子N2は3重結合を持つ等核2原子分子として多くの教科書に紹介されているがその電子状態に関する記述は最高占有軌道を σ 型とするものと π 型とするものがありまだ定まっていない本論文では核間距離に関する分子軌道エネルギーの変化を示し平衡核間距離付近の窒素分子N2最高占有軌道が π 型であることを示す用いた計算方法はRHF/6-311G**である平衡核間距離(1.0703 ? )近傍の最高占有軌道は π 型であるが核間距離が1.045 ? より短くなると σ 型となる/ The nitrogen molecule N2has been regarded as a triple-bonded homonuclear diatomic molecule in many textbooks of physical chemistry. However, the character of the highest occupied molecular orbital HOMO (σ type or π type) is controversial in those textbooks. In this note, using RHF/6?311++G** calculation we show that the HOMO of N2is π type in the region close to the equilibrium (1.0703???). In the region where the bond length is larger than 1.045???, the HOMO of N2is not σ type but π type.2012 Society of Computer Chemistry, Japa

Which Is the Highest Occupied Molecular Orbital: HOMO of N2σ type or π type?