Limited configuration interaction calculation of the optical spectrum for the permanganate ion

doi:10.1016/0301-0104(83)80009-3

Chemical Physics

Volume 74, Issue 1, 1 January 1983, Pages 77-81

https://doi.org/10.1016/0301-0104(83)80009-3 Get rights and content

Abstract

A series of limited configuration interaction calculations based upon an extended basis set is presented for the permanganate ion. The configurations have been selected so that they describe initial and final states equally well, and the size of the expansion has been increased until a reasonable convergence in the results has been assured. Both singlet and triplet states have been treated. Electron density changes occurring at the so-called charge-transfer transitions have been studied, and relaxation turns out to play an important role. The agreement with experimental spectra is satisfactory.

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Limited configuration interaction calculation of the optical spectrum for the permanganate ion

Abstract

Advan. Quantum Chem.

Chem. Phys. Letters

Chem. Phys. Letters

Chem. Phys. Letters

Chem. Phys.

Chem. Phys. Letters

Mol. Phys.