配体场参数和铁(II)酞菁的基态。

Ligand field parameters and the ground state of Fe(II) phthalocyanine.

机构信息

Institut für Materialwissenschaft, TU Darmstadt, 64287 Darmstadt, Germany.

出版信息

J Chem Phys. 2013 Jun 28;138(24):244308. doi: 10.1063/1.4811110.

Abstract

A judicious analysis of previously published experimental data leads one to conclude that the ground state of iron(II) phthalocyanine is an orbitally degenerate spin triplet a(1g)(2) e(g)(↑↓↑) b(2g)(↑) ((3)Eg). The ligand field parameters, in relation to Racah's C, are approximately as follows: B20∕C = 0.84, B40∕C = 0.0074. The uniqueness of this result is demonstrated by means of a special diagram in the B20∕C - B40∕C plane (under additional conditions that B44∕B40 = 35∕3 and B∕C = 0.227). The system is in a strong-ligand-field regime, which enables the use of single-determinant techniques corrected for correlations within the 3d shell of Fe.

摘要

经过对先前发表的实验数据的明智分析，可以得出结论，铁(II)酞菁的基态是轨道简并的自旋三重态 a(1g)(2) e(g)(↑↓↑) b(2g)(↑) ((3)Eg)。配体场参数相对于 Racah 的 C 约为：B20∕C = 0.84，B40∕C = 0.0074。通过 B20∕C - B40∕C 平面上的特殊图表（在附加条件 B44∕B40 = 35∕3 和 B∕C = 0.227 下）证明了这一结果的独特性。该体系处于强配体场状态，这使得可以使用 3d 壳层内相关的单行列式技术进行修正。