The electronic structure of nickel carbide

作者: Kazuo Kitaura , Keiji Morokuma , I.G. Csizmadia

DOI: 10.1016/0166-1280(82)80114-0

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摘要: Abstract A sester (2.5) zeta basis set, which is double in the inner shells and triple valence shell, has been used ab initio Generalized Valence Bond (GVB) calculations on NiC. The molecule a closed electronic shell with formal bond two lone pairs (:NiC:). following structural parameters have obtained: r0 = 1.805 A, E0 −1544.0934 hartrees, De 23 kcal mol−1 ωe 1219 cm−1.

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