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The Spectra and Electronic Structure of the Tetrahedral Ions MnO4−, CrO4−−, and ClO4−
Abstract
We have made use of a semiempirical treatment to calculate the energies of the molecular orbitals for the ground state and the first few excited states of permanganate, chromate, and perchlorate ions. The calculation of the excitation energies is in agreement with the qualitative features of the observed spectra, i.e., absorption in the far ultraviolet for ClO4−, two strong maxima in the visible or near ultraviolet for MnO4− and CrO4= with the chromate spectrum displaced toward higher energies. An approximate calculation of the relative f-values for the first transitions in CrO4= and MnO4− is also in agreement with experiment. The data on the absorption spectra of permanganate ion in different crystalline fields is interpreted in terms of the symmetries of the excited states predicted by our calculations.
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Cited by
General atomic and molecular electronic structure system
Schmidt, M. W., Baldridge, K. K., Boatz, J. A., Elbert, S. T., Gordon, M. S., Jensen, J. H., Koseki, S., Matsunaga, N., Nguyen, K. A., Su, S., et al. (1993) · Journal of Computational Chemistry · doi:10.1002/jcc.540141112 · Cited by 20,204
Nandy, A., Duan, C., Taylor, M. G., Liu, F., Steeves, A. H., & Kulik, H. J. (2021) · Chemical Reviews · doi:10.1021/acs.chemrev.1c00347 · Cited by 358
Metadata
- Authors
- Wolfsberg, M., & Helmholz, L.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1952-05-01
- Volume
- 20
- Issue
- 5
- Pages
- 837-843
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2049677585
- Cited by
- 1,489
- References
- 0
- FWCI
- 2.67
- Type
- journal article
- Language
- en
- Open access
- closed
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- CoChat. (2026). Citation check: The Spectra and Electronic Structure of the Tetrahedral Ions MnO4−, CrO4−−, and ClO4−. https://app.cochat.ai/papers/10.1063/1.1700580
- The paper
- Wolfsberg, M., & Helmholz, L. (1952). The Spectra and Electronic Structure of the Tetrahedral Ions MnO4−, CrO4−−, and ClO4−. The Journal of Chemical Physics. https://doi.org/10.1063/1.1700580
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