The electronic structure of dimethylnitramine (DMNA) has been investigated by the equation-of-motion coupled-cluster methods with single and double substitutions (EOM-CCSD) methods. Dissociation energy of the N-NO2 bond was calculated by an isogyric approach. Twelve vertical singlet excited states and seventeen ionized states of DMNA were computed and compared with the previous experimental and theoretical results. Potential energy surfaces of the ground and excited states of DMNA as well as relevant conical intersections were calculated by CCSD and EOM-EE-CCSD method. Several decomposition pathways were investigated including  nitro-nitrate rearrangement and HONO elimination.

Electronic structure of dimethylnitramine: Electronically excited and ionized states

244th National Meeting (2012)

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