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February 15, 1970The Journal of Chemical Physics

Approximate Molecular Orbital Calculations for the Transition-Metal Carbonyls, Ni(CO)4, Co(CO)4−, Fe(CO)4=, Fe(CO)5, and Cr(CO)6

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IHIan H. HillierUniversity of Manchester

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Ian H. Hillier (1970) studied this question.

synapsesocial.com/papers/6a8598d4f047f857d83db646https://doi.org/10.1063/1.1673238
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  1. 1Effect of Ligand-Field Terms in Approximate Molecular-Orbital Calculations on Metal Complexes1969 · 36 citations
  2. 2The Off-Diagonal Matrix Element in Molecular Orbital Calculations for Metal Complexes1967 · 25 citations
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  4. 4Approximate Radial Functions for First-Row Transition-Metal Atoms and Ions. I. Inner-Shell, 3d and 4s Atomic Orbitals1962 · 493 citations
  5. 5Ab Initio Computations in Atoms and Molecules1965 · 1,533 citations