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Optical spectrum of proflavine and its ions

Motivated by possible astrophysical and biological applications we calculate visible and near UV spectral lines of proflavine (C_13H_11N_3, 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.

astrophysics; astrochemistry; biology; density functional theory; time-dependent density functional theory

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