Photoionization of benzene and small polycyclic aromatic hydrocarbons in ultraviolet-processed astrophysical ices: A computational study

David E. Woon, Jin Young Park

Research output: Contribution to journalArticlepeer-review

Abstract

We employed density functional theory (DFT) calculations to model the photoionization behavior of benzene and small polycyclic aromatic hydrocarbons when they are embedded in a matrix of water ice in order to investigate issues raised by recent experimental work by Gudipati and Allamandola. The ionization energies of benzene, naphthalene, anthracene, and pyrene were found to be lowered by 1.5-2.1 eV in water ice. Low-lying vertical electronic excitation energies were computed with time-dependent DFT for both neutral and ionized species and are found in both cases to be remarkably unaffected by the ice matrix. Chemical behavior in ultraviolet-photoprocessed ices is also discussed, with a focus on electron recombination and pathways leading to phenol and analogous products.

Original languageEnglish (US)
Pages (from-to)342-345
Number of pages4
JournalAstrophysical Journal
Volume607
Issue number1 I
DOIs
StatePublished - May 20 2004
Externally publishedYes

Keywords

  • Astrochemistry
  • ISM: molecules
  • Molecular processes

ASJC Scopus subject areas

  • Astronomy and Astrophysics
  • Space and Planetary Science

Fingerprint

Dive into the research topics of 'Photoionization of benzene and small polycyclic aromatic hydrocarbons in ultraviolet-processed astrophysical ices: A computational study'. Together they form a unique fingerprint.

Cite this