TY - JOUR
T1 - The electronically excited states of RDX (hexahydro-1,3,5-trinitro-1,3,5- triazine)
T2 - Vertical excitations
AU - Borges, Itamar
AU - Aquino, Adélia J.A.
AU - Barbatti, Mario
AU - Lischka, Hans
PY - 2009
Y1 - 2009
N2 - 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.
AB - 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.
KW - Energetic materials
KW - Excited states
KW - Gas-phase
KW - Hexahydro-1,3,5-trinitro-1,3,5-triazine
KW - RDX
KW - RI-CC2 wave function
KW - TDDFT
KW - UV spectrum
UR - http://www.scopus.com/inward/record.url?scp=67649804845&partnerID=8YFLogxK
U2 - 10.1002/qua.22043
DO - 10.1002/qua.22043
M3 - Article
AN - SCOPUS:67649804845
VL - 109
SP - 2348
EP - 2355
JO - International Journal of Quantum Chemistry
JF - International Journal of Quantum Chemistry
SN - 0020-7608
IS - 11
ER -