Excited electronic state decomposition mechanisms of clusters of dimethylnitramine and aluminum

Bera, Anupav and Bhattacharya, Atanu (2015) Excited electronic state decomposition mechanisms of clusters of dimethylnitramine and aluminum. In: JOURNAL OF CHEMICAL SCIENCES, 127 (1). pp. 71-82.

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Abstract

In this report, electronically non-adiabatic decomposition pathways of clusters of dimethylnitramine and aluminum (DMNA-Al and DMNA-Al-2) are discussed in comparison to isolated dimethylnitramine (DMNA). Electronically excited state processes of DMNA-Al and DMNA-Al-2 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.

Item Type:	Journal Article
Publication:	JOURNAL OF CHEMICAL SCIENCES
Publisher:	INDIAN ACAD SCIENCES
Additional Information:	Copy right for this article belongs to the INDIAN ACAD SCIENCES, C V RAMAN AVENUE, SADASHIVANAGAR, P B #8005, BANGALORE 560 080, INDIA
Keywords:	Excited electronic state; Non-adiabatic; CASSCF and RASSCF calculation; DMNA-Al cluster
Department/Centre:	Division of Chemical Sciences > Inorganic & Physical Chemistry
Date Deposited:	21 Apr 2015 07:11
Last Modified:	21 Apr 2015 07:11
URI:	http://eprints.iisc.ac.in/id/eprint/51321

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