含时局域密度近似在共轭分子中的应用
Application of the time-dependent local-density approximation to conjugated molecules
摘要：
用含时局域密度近似（TDLDA）计算了共轭碳分子在0-30 eV能量范围内的光学响应，计算了碳链、多烯、视黄醛、苯和C_（60）的光学响应。光谱的主要特征是集体π-π * 跃迁，能量范围从2 eV以下到7 eV，并且通过理论再现到十分之几eV，并很好地考虑了系统趋势。然而，有一些迹象表明，TDLDA预测太多的大分子的强度函数的碎片。转换强度以20%的典型精度再现。该理论还预测了在15-25 eV范围内的宽吸收峰，并且该特征在可获得定量数据的一种情况下（苯）与实验一致。
英文摘要：
The time-dependent local-density approximation (TDLDA) is applied to the optical response of conjugated carbon molecules in the energy range of 0-30 eV, with calculations given for carbon chains, polyenes, retinal, benzene and C_60. The major feature of the spectra, the collective pi-pi* transition, is seen at energies ranging from below 2 to 7 eV, and is reproduced by the theory to a few tenths of an eV with a good account of systematic trends. However, there is some indication that TDLDA predicts too much fragmentation of the strength function in large molecules. Transition strengths are reproduced with a typical accuracy of 20%. The theory also predicts a broad absorption peak in the range 15-25 eV, and this feature agrees with experiment in the one case where quantitative data is available (benzene).
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