• Excited electronic state decomposition mechanisms of clusters of dimethylnitramine and aluminum

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      https://www.ias.ac.in/article/fulltext/jcsc/127/01/0071-0082

    • Keywords

       

      Excited electronic state; Non-adiabatic; CASSCF and RASSCF calculation; DMNA-Al cluster.

    • Abstract

       

      In this report, electronically non-adiabatic decomposition pathways of clusters of dimethylnitramine and aluminum (DMNA-Al and DMNA-Al2) are discussed in comparison to isolated dimethylnitramine (DMNA). Electronically excited state processes of DMNA-Al and DMNA-Al2 are explored using the complete active space self-consistent field (CASSCF) and the restricted active space self-consistent field (RASSCF) theories, respectively. Similar to the nitro-nitrite isomerization reaction pathway of DMNA, DMNA-Al$_n$ clusters also exhibit isomerization pathway. However, it involves several other steps, such as, first Al-O bond dissociation, then N-N bond dissociation followed by isomerization and finally NO elimination. Furthermore, DMNA-Al$_n$ clusters exhibit overall exothermic decomposition reaction pathway and isolated DMNA shows overall endothermic reaction channel.

    • Author Affiliations

       

      Anupam Bera1 Atanu Bhattacharya1

      1. Department of Inorganic and Physical Chemistry, Indian Institute of Science, Bangalore 560012, India
    • Dates

       
  • Journal of Chemical Sciences | News

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