The electronically excited states of RDX (hexahydro-1,3,5-trinitro-1,3,5- triazine): Vertical excitations

Itamar Borges, Adélia J.A. Aquino, Mario Barbatti, Hans Lischka

Research output: Contribution to journalArticlepeer-review

23 Scopus citations

Abstract

The RDX molecule, hexahydro-1,3,5-trinitro-1,3,5-triazine, is a key component for several energetic materials, which have important practical applications as explosives. A systematic study of the electronic excited states of RDX in gas phase using time-dependent density functional theory (TDDFT), algebraic diagrammatic construction through second order method [ADC (2)], and resolution of the identity coupled-cluster singles and doubles method (RI-CC2) was carried out. Transition energies and optical oscillator strengths were computed for a maximum of 40 transitions. RI-CC2 and ADC (2) predict a spectrum shaped by three intense π- π* transitions, two with charge transfer and one with localized character. TDDFT fails in the description of the charge transfer states. The low-energy band of the experimental UV spectrum of RDX is assigned to the first charge transfer state. Two alternative assignments of the high-energy band are proposed.

Original languageEnglish
Pages (from-to)2348-2355
Number of pages8
JournalInternational Journal of Quantum Chemistry
Volume109
Issue number11
DOIs
StatePublished - 2009

Keywords

  • Energetic materials
  • Excited states
  • Gas-phase
  • Hexahydro-1,3,5-trinitro-1,3,5-triazine
  • RDX
  • RI-CC2 wave function
  • TDDFT
  • UV spectrum

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