THEORETICAL INVESTIGATION OF THE GROUND AND THE LOWEST EXCITED-STATES OF CO(SB) COMPLEXES (SB = SCHIFF-BASE)

被引：4

作者：

FORTUNELLI, A ^{[1
]}

COLLE, R ^{[1
]}

RE, N ^{[1
]}

SALVETTI, O ^{[1
]}

机构：

[1] SCUOLA NORMALE SUPER PISA, I-56100 PISA, ITALY

来源：

INORGANIC CHEMISTRY | 1991年 / 30卷 / 10期

关键词：

D O I：

10.1021/ic00010a030

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

RHF-plus-correlation calculations have been performed on the ground and the lowest excited states of the complex Co(foracim)2, chosen as a model for Co(SB) complexes (SB = Schiff base). The wave functions thus obtained have been subjected to Mulliken population analysis and analyzed in terms of the orbitals of the separate constituent fragments. The ground state of the isolated complex corresponds to a quartet state of B1 symmetry, split by the spin-orbit interactions into two Kramers doublets. Assignments are given for the various bands observed in the near-infrared and visible regions.

引用

页码：2388 / 2393

页数：6

共 46 条

[11] APPROXIMATE CALCULATION OF THE CORRELATION ENERGY FOR THE CLOSED AND OPEN-SHELLS [J].