Computer Programs for Calculation of Energy Level Diagrams and Spectra of Transition Metal Complexes Two computer programs have been written in Fortran IV which can be used to calculate the energies of the spin-allowed electronic transitions of octahedral and tetrahedral dZ, d3, d,' and d8 comdexes. F-P atomio term (confieuration) interaction is taken into account and the calculs, tion; are afunotion of the crystd field splitting parameter Dp and the Racah interelectronic repulsion parameter B. The programs also evaluate the ratios and differences of the various transitions, the ratios of transition energies and differences to B, and the energies of the various states of the ions in ligand fields. The programs have been developed for use in an advanced inorganic chemistry course so that students can readily calculate energy level diagrams, determine the effect of reduction of B (nephelauxetic effect) on various features of the electron absorption spectra. of transition metal complexes, confirm evaluations of Dp and B from experimental spectra, and develop diagrams of the type deA.B.P., J. CHEX.EDUC., 45,711 (1968)l far determining Dp andB from scribed by Lever [LEVER, experimental data. Descriptions and listings of the programs are available from the author upon request. The assistance of the UK Computer Center with this project is gratefully acknowledged.
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JOHNR. WASSON
Volume 47, Number 5, Moy 1970
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371
