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The electronically excited states of RDX (hexahydro‐1,3,5‐trinitro‐1,3,5‐triazine): Vertical excitations
Author(s) -
Borges Itamar,
Aquino Adélia J. A.,
Barbatti Mario,
Lischka Hans
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22043
Subject(s) - time dependent density functional theory , excited state , chemistry , charge (physics) , density functional theory , excited electronic state , explosive material , atomic physics , computational chemistry , physics , quantum mechanics , organic chemistry
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. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009