八面体六配位金属錯体における多電子計算を用いた配位子場分裂と物性の電子論的考察

渡邉僚介, 松嶋領, 石井知彦, 小笠原一禎, 坂根弦太

多電子計算
Physical properties of metal complex, especially, magnetic spin state (low-spin and high-spin states) are decided by depending on a size of the ligand field splitting. It is well known that a low spin state can be expected if the ligand field splitting is quite large, on the other hand in a small splitting a high spin state should be obtained. However, there aer not enough studies for discussing the ligand field splitting width in which the threshold of the spin state crossover between a low and a high spin states. Up to now, Tanabe-Sugano diagram has been used to discuss a ligand field splitting of metal complex. Tanabe-Sugano diagram is a very useful graph where the correlation of the ligand field splitting and an energy of the spectral term in octahedral metal complex of d block element was shown (in the case of d2 - d8). Though the Tanabe-Sugano diagram takes the values in which the ligand field splitting is divided into a horizontal axis by a Racah parameters, and is described also into a vertical axis by a Racah parameters, therefore understanding of the ligand field splitting width is very difficult. In this study, we calculate the ligand field splitting and the energy level differences among the electronic multiplicity, and creating a new diagram for understanding the relationship between the ligand field splitting and the spectral team.

Bulletin of the Society for Discrete Variational Xα

The Society for Discrete Variational Xα

24

1&2

40

45