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"NASA Technical Reports Server (NTRS) 20020078326: Time Dependent Density Functional Theory Calculations Of Large Compact PAH Cations: Implications For The Diffuse Interstellar Bands" and the language of the book is English.


“NASA Technical Reports Server (NTRS) 20020078326: Time Dependent Density Functional Theory Calculations Of Large Compact PAH Cations: Implications For The Diffuse Interstellar Bands” Metadata:

  • Title: ➤  NASA Technical Reports Server (NTRS) 20020078326: Time Dependent Density Functional Theory Calculations Of Large Compact PAH Cations: Implications For The Diffuse Interstellar Bands
  • Author: ➤  
  • Language: English

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  • Internet Archive ID: NASA_NTRS_Archive_20020078326

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We investigate the electronic absorption spectra of several maximally pericondensed polycyclic aromatic hydrocarbon radical cations with time dependent density functional theory calculations. We find interesting trends in the vertical excitation energies and oscillator strengths for this series containing pyrene through circumcoronene, the largest species containing more than 50 carbon atoms. We discuss the implications of these new results for the size and structure distribution of the diffuse interstellar band carriers.

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