| Reference Type | Journal (article/letter/editorial) |
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| Title | Calculation of crystal field splittings in
distorted coordination polyhedra: spectra and
thermodynamic properties of minerals |
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| Journal | Mineralogical Magazine |
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| Authors | Wood, Bernard J. | Author |
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| Strens, R. G. J. | Author |
| Year | 1972 (December) | Volume | 38 |
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| Issue | 300 |
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| Publisher | Mineralogical Society |
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| Download URL | https://rruff.info/doclib/MinMag/Volume_38/38-300-909.pdf+ |
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| DOI | doi:10.1180/minmag.1972.038.300.01Search in ResearchGate |
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| Generate Citation Formats |
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| Mindat Ref. ID | 6607 | Long-form Identifier | mindat:1:5:6607:9 |
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| GUID | 0 |
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| Full Reference | Wood, Bernard J., Strens, R. G. J. (1972) Calculation of crystal field splittings in
distorted coordination polyhedra: spectra and
thermodynamic properties of minerals. Mineralogical Magazine, 38 (300) 909-917 doi:10.1180/minmag.1972.038.300.01 |
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| Plain Text | Wood, Bernard J., Strens, R. G. J. (1972) Calculation of crystal field splittings in
distorted coordination polyhedra: spectra and
thermodynamic properties of minerals. Mineralogical Magazine, 38 (300) 909-917 doi:10.1180/minmag.1972.038.300.01 |
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| In | (1972, December) Mineralogical Magazine Vol. 38 (300) Mineralogical Society |
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| Abstract/Notes | SummaryA simple method has been developed for calculating the d-orbital energy levels of transition-metal ions in coordination polyhedra with both orthogonal and non-orthogonal distortions, using equations based on those derived by Ballhausen (1954). The input data are atomic coordinates, a standard value of the crystal field splitting parameter Δ at known metal-ligand distance, and the ratio of radial integrals B2/B4, which is approximately constant for a given ion. The method can be applied to polyhedra containing different ligands.Application of the equations to the Mn3+ (M3) site in piemontite and the Fe2+ (M2) site in orthopyroxene gives calculated transition energies in good agreement with the observed band energies.The calculations permit definite assignment of the great majority of d-d absorption bands even in multi-site phases, and enable discrimination of crystal-field and charge-transfer bands in mineral spectra. They also throw light on the fine structures of both oxygen → metal and metal → metal charge-transfer bands, and allow the calculation of crystal-field stabilization enthalpy and electronic entropy. The latter is a previously neglected energy term that contributes significantly to the energetics of reactions within and between phases containing transition-metal ions. |
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