Theoretical study of the electronically excited radical cations of naphthalene and anthracene as archetypal models for astrophysical observations. Part II. Dynamics consequences

Phys Chem Chem Phys. 2011 Aug 28;13(32):14531-41. doi: 10.1039/c1cp21084j. Epub 2011 Jul 12.

Abstract

Nuclear dynamics is investigated theoretically from first principles by employing the ab initio vibronic models of the prototypical naphthalene and anthracene radical cations developed in Part I. This Part is primarily aimed at corroborating a large amount of available experimental data with a specific final goal to establish an unambiguous link with the current observations in astrophysics and astronomy. The detailed analyses presented here perhaps establish that these two prototypical polycyclic aromatic hydrocarbon radical cations are indeed potential carriers of the observed diffuse interstellar bands.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Anthracenes / chemistry*
  • Cations / chemistry
  • Electrons
  • Free Radicals / chemistry
  • Naphthalenes / chemistry*
  • Quantum Theory*

Substances

  • Anthracenes
  • Cations
  • Free Radicals
  • Naphthalenes
  • naphthalene
  • anthracene