CASCI-DFT study of the phenalenyl radical system
CASCI-DFT study of the phenalenyl radical system
复制标题
DOI：
10.1016/j.poly.2006.11.028
复制
发表时间：
2007-06
期刊：
影响因子：
2.6
通讯作者：
T. Ukai;K. Nakata;S. Yamanaka;T. Kubo;Y. Morita;T. Takada;K. Yamaguchi
中科院分区：
文献类型：
--
作者：
T. Ukai;K. Nakata;S. Yamanaka;T. Kubo;Y. Morita;T. Takada;K. Yamaguchi
采用密度泛函理论（DFT）方法，对非那烯基自由基体系进行了从头算全活性空间构型相互作用（CASCI）研究。本研究中采用的方法是基于这样的假设，即每个非那烯基单元的一个电子负责非那烯基自由基二聚化合物的磁性，并且CASCI[2，2]波函数的DFT相关势可以覆盖剩余相关效应。用CASCI[2，2]-DFT方法计算了几种非那烯基二聚体的有效交换积分和最低激发能。讨论了计算结果与自旋非限制性Hartree-Fock（UHF）、混合DFT和纯DFT以及实验结果的关系。
We present ab initio complete-active-space configuration interaction (CASCI) density functional theory (DFT) study of the phenalenyl radical systems. Our approach employed in this study is based on the assumption that one-electron per one phenalenyl unit is responsible for magnetic properties of the phenalenyl radical dimeric compounds and that the residual correlation effects can be covered by DFT correlation potential for CASCI[2,2] wavefunction. The effective exchange integrals and lowest-lying excited energies of several phenalenyl dimeric compounds are calculated by CASCI[2,2]-DFT method. The implication of the computational results are discussed in relation with those of spin unrestricted Hartree–Fock (UHF), hybrid DFT, and pure DFT, and the experimental ones.