CEO/semiempirical calculations of UV-visible spectra in conjugated molecules

被引：31

作者：

Tretiak, S ^{[1
]}

Saxena, A

Martin, RL

Bishop, AR

机构：

[1] Univ Calif Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA

[2] Univ Calif Los Alamos Natl Lab, Ctr Nonlinear Studies, Los Alamos, NM 87545 USA

来源：

CHEMICAL PHYSICS LETTERS | 2000年 / 331卷 / 5-6期

关键词：

D O I：

10.1016/S0009-2614(00)01009-5

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：

The collective electronic oscillators (CEO) approach based on the TDHF approximation is combined with INDO/S, MNDO, AMI, and PM3 semiempirical Hamiltonians. This technique is applied to compute and analyze the electronic structure of acceptor-substituted oligomers and conjugated polymers. Calculated excited-state energies and oscillator strengths agree well with the experimental data and with each other. In particular, the results using the Hamiltonians parameterized for ground-state calculations such as AMI and PM3 agree well with the INDO/S results. In addition, a two-dimensional analysis of the corresponding transition density matrices provides an efficient way for tracing the origin of various optical transitions by identifying the underlying changes in charge densities and bond-orders. (C) 2000 Elsevier Science B.V. All rights reserved.

引用

页码：561 / 568

页数：8

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