Variational localized-site cluster expansions
Variational localized-site cluster expansions
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DOI：
10.1080/00268977600100621
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发表时间：
1976-03
影响因子：
1.7
通讯作者：
D. Klein
中科院分区：
文献类型：
--
作者：
D. Klein
考虑在价键或海森堡模型的背景下描述的双峰位点系统的最简单的局部位点簇扩展。对于各种系统，包括一些具有稠合环的系统，都获得了精确的矩阵元素公式。线性链情况的数值结果表明，这种简单的 ansatz 改进了仅凯库勒结构的常见共振理论假设。
The simplest localized-site cluster expansion for a system of doublet sites described within the context of a valence bond or Heisenberg model is considered. Exact matrix element formulae are obtained for a variety of systems, including some with fused rings. Numerical results for the linear chain case suggest that this simple ansatz improves over the common resonance theory presumption of Kekule structures only.