Spectroscopic properties of selected systems have been investigated by time dependent density functional theory (TD-DFT).

体系光谱计算采用时间依赖的密度泛函方法（TD-DFT）。

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At the TD-DFT level, absorptions and phosphorescence properties of the studied molecules were calculated on the basis of the optimized ground - and excited-state geometries, respectively.

在含时密度泛函方法水平上，我们以分子的基态、激发态优化几何为基础分别研究了它们的吸收和磷光性质。

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The time-dependent DFT (TD-DFT), CIS and TD-HF studies have been performed on the UV-spectrum of phenanthrene. Based on the optimized geometries, the vertical excitation energies were calculated.

用含时密度泛函理论TD DFT及组态相关CIS、含时td HF方法对菲的UV光谱进行了理论研究，在几何构型优化的基础上，计算了其垂直电子激发能。

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The time-dependent DFT (TD-DFT), CIS and TD-HF studies have been performed on the UV-spectrum of phenanthrene. Based on the optimized geometries, the vertical excitation energies were calculated.

用含时密度泛函理论TD DFT及组态相关CIS、含时td HF方法对菲的UV光谱进行了理论研究，在几何构型优化的基础上，计算了其垂直电子激发能。

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