Theoretical Study on Molecules of Interstellar Interest. II. Radical Cation of Compact Polycyclic Aromatic Hydrocarbons

Samala Nagaprasad Reddy, S. Mahapatra

Research output: Contribution to journalArticlepeer-review

13 Scopus citations

Abstract

Radical cations of polycyclic aromatic hydrocarbons have been postulated to be molecular carriers of diffuse spectroscopic features observed in the interstellar medium. Several important observations made by stellar and laboratory spectroscopists motivated us to undertake a detailed theoretical study attempting to validate the recorded data. In continuation of our work on this subject, we here focus on a detailed theoretical study of the doublet ground (X˜) and low-lying excited (Ã, B˜, and C˜) electronic states of the radical cation of phenanthrene, pyrene, and acenaphthene molecule. A multistate and multimode theoretical model in a diabatic electronic basis is developed here through extensive ab initio quantum chemistry calculations. Employing this model, first-principles nuclear dynamics calculations are carried out to unravel the spectral assignment, time-dependent dynamics, and photostability of the mentioned electronic states of the radical cations. The theoretical results compare well with the observed experimental data. (Figure Presented).

Original languageEnglish
Pages (from-to)11391-11402
Number of pages12
JournalJournal of Physical Chemistry B
Volume119
Issue number34
DOIs
StatePublished - 27 Aug 2015
Externally publishedYes

Bibliographical note

Publisher Copyright:
© 2015 American Chemical Society.

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