Theoretical study of the electronic ground state of iron(II) porphine

被引:43
作者
Choe, YK [1 ]
Hashimoto, T [1 ]
Nakano, H [1 ]
Hirao, K [1 ]
机构
[1] Univ Tokyo, Grad Sch Engn, Dept Appl Chem, Bunkyo Ku, Tokyo 1138656, Japan
关键词
D O I
10.1016/S0009-2614(98)00986-5
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Ten low-lying electronic states of Fe(II)-porphine, the (5)A(1g), E-5(g), B-5(2g), (3)A(2g), B-3(2g), E-3(g)(A), E-3(g)(B), (1)A(1g), B-1(2g) and E-1(g) states, are studied with multireference Moler-Plesset perturbation theory with complete active space self-consistent field (CASSCF) reference functions. Triplet and singlet states are significantly multiconfigurational in character. The ten low-lying states are computed to be within a 2 eV span and the (5)A(1g) state is predicted to be the lowest. At the CASSCF level, all the quintet states are lower in energy than the triplets. This tendency is reversed, except for the (5)A(1g) state, after perturbation theory is applied. Among controversial candidates for the triplet ground state, the E-3(g) State is computed to be more stable, by 0.18 similar to 0.23 eV, than the (3)A(2g) and B-3(2g) states. (C) 1998 Elsevier Science B.V. All rights reserved.
引用
收藏
页码:380 / 388
页数:9
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