Advances in Chemical Physics: The Application of Wave

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J . Phys. Soc. Japan 18, 1391 (1963). , and McClure, D. , J . Appl. Phys. SuppZ. 33,347 (1962). , J. Chem. Phys. 36, 2117 (1962). , and Dillon, J. , J . Chem. Phys. 39, 890 (1963). Advance in Chemical Physics, Volume VIII Edited by R. Daudel Copyright © 1965 by John Wiley & Sons. Inc. MODEL CALCULATIONS IN THE THEORY OF MIXED-CRYSTAL SPECTRA D. P. CRAIG, William Ramsay and Ralph Forster Laboratories, University College, Londm, England . CONTENTS I. Introduction 11. Pure Crystals . 111. Mixed Crystals .

And Philpott, M. , in press. 7. Koster, G. , and Slater, J. , Phys. Rev. 96, 1208 (1954); and earlier papers. Advance in Chemical Physics, Volume VIII Edited by R. Daudel Copyright © 1965 by John Wiley & Sons. Inc. APPLICATIONS OF LIGAND-FIELD THEORY TO COMPLEXES CHR. KLIXBULL JBRGENSEN, Cyanamid Euro$ean Research Institute, Cologny (Geneva),Switzerland Transition-group complexes combine some of the characteristics of “small” molecules, where a priori calculations are very difficult, with those of “large” molecules, where they are impossible.

39, 1422 (1963); Schmidtke, H. Naturjorsch. Teil a, in press; Schaffer, C. , and Jsrgensen, C. , submitted to Mol. ] and the observation that this model, somewhat related to the Huckel theory but'utilizing the hydrogenic form of the angular 2-functions in Eq. (l), has the same consequences as a contact term consisting of a singular potential acting close to each ligand nucleus. This model permits the description of o- as well as n- and S-anti-bonding effects. The ratio -4/9 between the values of A in tetrahedral and octahedral chromophores MX, and MX, with the same M-X distances, which has frequently been used as an argument for the electrostatic model, follows immediately from the much more general angular overlap model.

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