Magnetic Circular Dichroism Studies on High-intensity Bands of d 8 Square-planar Metal Halides
1972; Oxford University Press; Volume: 45; Issue: 5 Linguagem: Inglês
10.1246/bcsj.45.1281
ISSN1348-0634
Autores Tópico(s)Perovskite Materials and Applications
ResumoThe magnetic circular dichroism (MCD) of certain d8 square-planar metal halides is studied theoretically on the basis of the molecular orbital theory. The ground state wavefunctions of PtCl42− and PdCl42− are calculated by the semi-empirical ASMO SCF MO method for valence electron systems. The line shape of the MCD of the allowed transition is investigated in detail; the calculated line shape is in good agreement with the observed line shape. The results strongly suggest that the transitions at 43400 cm−1 and 46200 cm−1 in PtCl42− are 1A1g→1A2u(b2u—3b1g and 3a1g—2a2u) and 1A1g→1Eu(5d—6p) respectively, and that the transition at 44900 cm−1 in PdCl42− is 1A1g→1Eu(1).
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