TDDFT study of one- and two-photon absorption properties:: Donor-π-acceptor chromophores

被引：108

作者：

Day, PN ^{[1
]}

Nguyen, KA ^{[1
]}

Pachter, R ^{[1
]}

机构：

[1] USAF, Mat & Mfg Directorate, Res Lab, Wright Patterson AFB, OH 45433 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY B | 2005年 / 109卷 / 05期

关键词：

D O I：

10.1021/jp047511i

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 [物理化学]; 081704 [应用化学];

摘要：

We report a comprehensive time-dependent density functional theory (TDDFT) study of one-photon and two-photon absorption (OPA and TPA, respectively) spectra for donor-pi-acceptor molecules. The calculated excitation energies were generally shown to be in good agreement with experiment, particularly when compared to results from measurements carried out in a nonpolar solvent, although the oscillator strengths were overestimated in some cases. Calculated TPA cross sections applying the two-state approximation were shown to be highly dependent on the form of the line-shape function used. Although a good agreement with experimental TPA spectra was generally observed, the wide range in the experimentally measured values and lack of systematic experimental data on solvent effects limited a detailed comparison as yet.

引用

页码：1803 / 1814

页数：12

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