Electronic spectral shifts of the 1Lb(α) excitation of aromatic molecule–rare�gas heteroclusters

Eli Shalev, Narda Ben‐horin, Joshua Jortner

Research output: Contribution to journalArticlepeer-review

Abstract

Microscopic spectral shifts of the lowest spin�allowed weak 1Lb(α) transitions of heteroclusters consisting of inert�gas atoms bound to naphthalene, phenanthrene, and pyrene were evaluated utilizing the multicenter monopole representation for the dispersive intermolecular interactions, in conjunction with a semiempirical scaling of the Hückel transition monopoles. These calculations predict that the spectral shift for the electronic origin of the 1La(p) transition is higher by a numerical factor of 2–4 than for the weak 1Lb(α) transition, in accord with experiment. The semiempirical theory was applied for the calculation of cluster size and isomer structure dependence of the 1Lb(α) spectral shifts in these heteroclusters.

Original languageEnglish
Pages (from-to)1848-1853
Number of pages6
JournalJournal of Chemical Physics
Volume96
Issue number3
DOIs
StatePublished - 1 Feb 1992

Keywords

  • AROMATICS
  • ATOMS
  • EXCITATION
  • INHOMOGENEOUS MATERIALS
  • INTERMOLECULAR FORCES
  • ISOMERS
  • MOLECULAR CLUSTERS
  • MONOPOLES
  • NAPHTHALENE
  • PHENANTHRENE
  • PYRENE
  • RARE GASES
  • SCALING LAWS
  • SIZE
  • SPECTRAL SHIFT
  • SPIN

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