体系光谱计算采用时间依赖的密度泛函方法（TD-DFT）。
Spectroscopic properties of selected systems have been investigated by time dependent density functional theory (TD-DFT).
然后，推广这种方法到双光子跃迁的共振荧光谱计算，获得了与单光子跃迁不同的结果。
Then, we extend the method to the calculation of resonance fluorescence spectrum with two-photon transition. The results exhibit characteristics different from the one-photon transition.
通过红外光谱计算的结晶度指数表明竹原纤维的结晶度仅次于苎麻纤维。高于亚麻纤维和棉纤维。
Calculated by IR crystallinity index showed that the crystallinity of bamboo fiber after the fiber, higher than the flax fiber and cotton fiber.
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