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Inorganic Chemistry
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ZINDO calculations of the ground state and electronic transitions in the tetracyanonickelate ion, Ni(CN)42-

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Abstract

ZINDO semiempirical calculations on the Ni(CN)42- ion were performed, and ground-state energies for all 41 valence-orbital-based MOs and orbital transition components of the two lowest energy fully allowed electronic transitions are reported. Gaussian 94 was used to calculate ground-state energies as a comparison. The ground-state energies using ZINDO compare much more favorably with those found through ab initio techniques than with those from a reported INDO calculation. The found electronic transitions agree substantially with earlier assignments with the exception that several orbital transitions are required to adequately model the lowest energy allowed x,y-polarized experimental transition. Calculation parameters were optimized to give excellent agreement with experiment and may serve well for more complex arrangements of this ion.

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Inorganic Chemistry

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