SCFSを用いた拡張ポルフィリンの電子構造の精密計算

高嶋明人, 坪井紫乃, 石井知彦, 坂根弦太

ポルフィリン
The effectiveness of optimized potential-based DV-Xα molecular orbital calculation (SCFS-method) have been proved in the field of the metal complexes by Sakane. In this study, we applied the SCFS calculation to the organic compound, especially to discuss the electronic structures of the extended porphyrins. The extended porphyrins are the typical materials to compare the differences of the electronic structures between SCCS and SCFS methods because of the strong covalent bands with large π-conjugated system. As a result, the shape of the wave functions and the charge densities did not show the large differences between SCCS and SCFS. However, the order of the energy levels of the molecular orbitals can be shifted often SCFS calculating. This result produces the large differences of the absorption spectrum. The SCFS calculation has the possibility of the higher accuracy calculation than the SCCS method, because of the SCFS calculation includes the optimized potential with nearest neighbor atoms. This result implies that a difference of the expanse of the wave function produces a difference of the stability between SCCS and SCFS. We shield calculate much more electronic structures having the strong covalent bands such as organic and inorganic hybridized molecules.

Bulletin of the Society for Discrete Variational Xα

The Society for Discrete Variational Xα

20

1&2

34

39