连续介质中含时密度泛函方法研究C3H6同分异构体的振子强度分布
Oscillator strength distribution in C3H6 isomers studied with the time-dependent density functional method in the continuum
摘要：
我们提出的光吸收振子强度C3H6分子的异构体，环丙烷和丙烯之间的差异的重点。我们使用一个迭代的数值方法的基础上的含时局部密度近似连续，我们最近开发的。两种异构体的振子强度在高于其电离阈值的光子能量处不同。振子强度分布的大小和形状与最近的实验符合得很好。同分异构体之间的差异源于电子态对称性的差异和连续谱激发行为的不同。
英文摘要：
We present photoabsorption oscillator strengths for C3H6 molecules with emphasis on the difference between isomers, cyclopropane and propylene. We use an iterative numerical method based on the time-dependent local density approximation with continuum, which we have recently developed. The oscillator strengths for the two isomers differ at photon energies above their ionization thresholds. The magnitude and the shape of the oscillator strength distribution are in good agreement with recent experiments. The differences between the isomers arise from difference in symmetry of electronic states and different behaviors of continuum excitations.
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