Symmetrized density matrix renormalization group studies of the properties of low-lying states of the poly-para-phenylene system

被引：23

作者：

Anusooya, Y ^{[1
]}

Pati, SK ^{[1
]}

Ramasesha, S ^{[1
]}

机构：

[1] JAWAHARLAL NEHRU CTR ADV SCI RES,BANGALORE 560064,KARNATAKA,INDIA

来源：

JOURNAL OF CHEMICAL PHYSICS | 1997年 / 106卷 / 24期

关键词：

D O I：

10.1063/1.474076

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We report the symmetrized density matrix renormalization group (DMRG) study of neutral and doped oligomers of poly-para-phenylene (PPP) system within an extended Hubbard model. Model parameters are determined by comparing the existing results for an interacting small system, We compute a number of properties in the ground state as well as in the one-photon, two-photon and triplet states to completely characterize these states. Bond-order studies show that the lowest two-photon state corresponds to a localized excitation while one-photon and triplet excitations are extended in nature. The bipolaronic state shows clear evidence for charge separation and disproportionation into two polarons. We find that the extended nature of one-photon and triplet states of the neutral system are very similar to those of the bipolaronic ground states. (C) 1997 American Institute of Physics.

引用

页码：10230 / 10237

页数：8

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