Theoretical studies of one dimensional tetranuclear transition metal systems and their clusters

被引：1

作者：

Nishino, M

Mashima, K

Takeda, S

Tanaka, M

Mori, W

Tani, K

Nakamura, A

Yamaguchi, K

机构：

[1] OSAKA UNIV,GRAD SCH ENGN SCI,DEPT CHEM,TOYONAKA,OSAKA 560,JAPAN

[2] INST MOL SCI,OKAZAKI,AICHI 444,JAPAN

[3] OSAKA UNIV,GRAD SCH SCI,DEPT MACROMOL SCI,TOYONAKA,OSAKA 560,JAPAN

[4] KANAGAWA UNIV,FAC SCI,DEPT CHEM,HIRATSUKA,KANAGAWA 25912,JAPAN

来源：

MOLECULAR CRYSTALS AND LIQUID CRYSTALS SCIENCE AND TECHNOLOGY SECTION A-MOLECULAR CRYSTALS AND LIQUID CRYSTALS | 1997年 / 306卷

关键词：

D O I：

10.1080/10587259708044602

中图分类号：

O7 [晶体学];

学科分类号：

0702 ; 070205 ; 0703 ; 080501 ;

摘要：

As a continuation of previous UHF calculations, the complete active space (GAS) configuration interaction (CI) calculations by use of their natural orbitals (UNO) were carried out for the linear tetranuclear systems, i.e., M1Cr(II)Cr(II)M-1 (M-1 = Ni(II) or Ni(0)), to elucidate the nature of the d-d conjugated bonds. The energy levels for the ground and excited high-spin states of these species were also calculated by UNO CASCI to estimate the effective exchange integrals in the Heisenberg model.

引用

页码：463 / 474

页数：12

共 8 条

[1] MACROSCOPIC QUANTUM TUNNELING IN MAGNETIC PROTEINS [J].