A THEORETICAL STUDY OF THE ELECTRONIC STRUCTURE OF TRANSITION-METAL COMPLEXES | Zendy

James W. Richardson | Zendy; R. E. Rundle | Zendy

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A THEORETICAL STUDY OF THE ELECTRONIC STRUCTURE OF TRANSITION-METAL COMPLEXES

Author(s) -

James W. Richardson,

R. E. Rundle

Publication year - 1956

Publication title -

osti oai (u.s. department of energy office of scientific and technical information)

Language(s) - English

Resource type - Reports

DOI - 10.2172/4301935

Subject(s) - electronic structure , transition metal , density functional theory , field (mathematics) , theoretical physics , molecular orbital theory , computational chemistry , statistical physics , materials science , computer science , chemistry , condensed matter physics , physics , molecular orbital , mathematics , quantum mechanics , pure mathematics , molecule , biochemistry , catalysis

A single theoretical approach to the understanding of the electronic structnre and properties of transitionmetal complexes is developed which is applicable to any such system regardless of the experimentally measured magnetic properties. This approach combines the quantitative advantages of the physical or crystalline field theory with the intuitive advantages of the chemical or hybrid orbital theory. Results are presented from a semi-empirical treatment of the fluoride and ammonin ligands, and the approximations inherent in the theory and calculations are exposed for their bearing upon the conclusions. 117 references. (C.H.)

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