Electronically nonadiabatic decomposition mechanisms of clusters of zinc and dimethylnitramine

Bera, Anupam and Maroo, Sonal and Bhattacharya, Atanu (2015) Electronically nonadiabatic decomposition mechanisms of clusters of zinc and dimethylnitramine. In: CHEMICAL PHYSICS, 446 . pp. 47-56.

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Abstract

Electronically nonadiabatic decomposition mechanisms of dimethylnitramine (DMNA) in presence of zinc metal clusters are explored. Complete active space self-consistent field (CASSCF) calculation is employed for DMNA-Zn and ONIOM (Our own N-layered integrated molecular orbital and molecular mechanics) methodology is coupled with CASSCF methodology for DMNA-Zn-10 cluster. Present computational results show that DMNA-Zn clusters undergo electronically nonadiabatic reactions, rendering nitro-nitrite isomerization followed by NO elimination. The overall reactions are also found to be highly exothermic in nature. This is the first report on electronically nonadiabatic decomposition pathways of DMNA-Zn-n neutral clusters. (C) 2014 Elsevier B.V. All rights reserved.

Item Type:	Journal Article
Publication:	CHEMICAL PHYSICS
Publisher:	ELSEVIER SCIENCE BV
Additional Information:	Copyright for this article belongs to the ELSEVIER SCIENCE BV, PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
Keywords:	Unimolecular decomposition; CASSCF calculation; Metal-nitramine; ONIOM-CASSCF
Department/Centre:	Division of Chemical Sciences > Inorganic & Physical Chemistry
Date Deposited:	27 Jan 2015 06:57
Last Modified:	27 Jan 2015 06:57
URI:	http://eprints.iisc.ac.in/id/eprint/50740

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