原黄素及其离子的光谱
Optical spectrum of proflavine and its ions
摘要：
从天体物理学和生物学的应用出发，计算了原黄素（C13 H11 N3，3，6-diaminoacridine）在真空中的可见和近紫外谱线，以及它的阴离子、阳离子和双阳离子.采用赝势密度泛函方法和含时密度泛函方法。我们发现，在谱线的位置计算的两个实时传播方法和Lanczos链方法有很好的协议。原黄素及其离子的光谱显示特征紫外线，这是很好的候选人，这些分子在星际空间和各种生物过程中的检测。
英文摘要：
Motivated by possible astrophysical and biological applications we calculate visible and near UV spectral lines of proflavine (C13H11N3, 3,6-diaminoacridine) in vacuum, as well as its anion, cation, and dication. The pseudopotential density functional and time-dependent density functional methods are used. We find a good agreement in spectral line positions calculated by two real-time propagation methods and the Lanczos chain method. Spectra of proflavine and its ions show characteristic UV lines which are good candidates for a detection of these molecules in interstellar space and various biological processes.
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