The radical character of the acenes:: A density matrix renormalization group study
The radical character of the acenes:: A density matrix renormalization group study
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DOI：
10.1063/1.2768362
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发表时间：
2007-10-07
影响因子：
4.4
通讯作者：
Chan, Garnet Kin-Lic
中科院分区：
文献类型：
--
作者：
Hachmann, Johannes;Dorando, Jonathan J.;Chan, Garnet Kin-Lic
我们提出了一个详细的调查并苯系列使用高层次的波函数理论。我们的从头算密度矩阵重整化群算法使我们能够进行完整的活性空间计算并苯从萘到十二并苯相关的全π价空间。虽然我们发现，基态是一个单线态的所有链长，检查几个措施的自由基字符，包括自然轨道，有效的未成对电子数，和各种相关函数，表明较长的并苯基态是polyradical的性质。(C)2007年，美国物理学会。
We present a detailed investigation of the acene series using high-level wave function theory. Our ab initio density matrix renormalization group algorithm has enabled us to carry out complete active space calculations on the acenes from napthalene to dodecacene correlating the full pi-valence space. While we find that the ground state is a singlet for all chain lengths, examination of several measures of radical character, including the natural orbitals, effective number of unpaired electrons, and various correlation functions, suggests that the longer acene ground states are polyradical in nature. (C) 2007 American Institute of Physics.