-
Journal of Chemical Sciences
Volume 135, 2023
All articles
Continuous Article Publishing mode
Anupam Bera
Articles written in Journal of Chemical Sciences
Volume 127 Issue 1 January 2015 pp 71-82 Regular Articles
Excited electronic state decomposition mechanisms of clusters of dimethylnitramine and aluminum
Anupam Bera Atanu Bhattacharya
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.
Volume 135, 2023
All articles
Continuous Article Publishing mode
Click here for Editorial Note on CAP Mode
© 2022-2023 Indian Academy of Sciences, Bengaluru.