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 language | English |
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Pages (from-to) | 2348-2355 |
Number of pages | 8 |
Journal | International Journal of Quantum Chemistry |
Volume | 109 |
Issue number | 11 |
DOIs | |
State | Published - 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