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- W2060899170 abstract "The magnetic circular dichroism (MCD) spectrum and assignment of the characteristic `fingerprint band' of the π-cation radical of phthalocyanine complexes are studied using a semiempirical MO method. Two types of excited configurations from occupied eg orbitals to the a1u singly occupied molecular orbital (SOMO) were present between Q band and B-band manifolds. The magnetic dipole moments of the two configurations were similar in magnitude but the signs were opposite. Because of the vicinity in energy, the two excited configurations couple to give an excited state, 2Eg, having an extremely reduced A term. The `fingerprint band' is assigned to this state." @default.
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- W2060899170 date "2001-05-01" @default.
- W2060899170 modified "2023-10-16" @default.
- W2060899170 title "Disappearance of MCD A term in the fingerprint band of cation radicals of phthalocyanine metal complexes" @default.
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- W2060899170 doi "https://doi.org/10.1016/s0009-2614(01)00319-0" @default.
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