Naslov
Optical spectra of hydrogenated protonated proflavine and naphthalene

Autori
Bonaca, Ana ; Bilalbegović, Goranka

Vrsta, podvrsta i kategorija rada
Sažeci sa skupova, neobjavljeni rad, znanstveni

Skup
Optical Response in Extended Systems

Mjesto i datum
Beč, Austrija, 03.11.2010. - 05.11.2010

Vrsta sudjelovanja
Poster

Vrsta recenzije
Nije recenziran

Ključne riječi
optical properties; time-dependent density functional theory; organic nanoparticles

Sažetak
Motivated by possible astrophysical, biological and chemical applications, we study optical spectra of proflavine, as well as of hydrogenated proflavine and naphthalene cations. Ground states of all naphthalene and proflavine systems are obtained within pseudopotential density functional theory. Optical spectra are calculated using two versions of time-dependent functional theory: the time propagation and the Lanczos chain method. The positions of lines, their shapes, and intensities change in hydronaphthalene and hydroproflavine cations showing that hydrogen additions may induce substantially different optical spectra in a comparison to known laboratory measurements for base polycyclic hydrocarbon cations. One calculated line in the visible spectrum of H10-C10H8+, and one in the visible spectrum of HC13H11N3+ are close to the measured diffuse interstellar bands.

Izvorni jezik
Engleski

Znanstvena područja
Fizika

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