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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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Official URL: http://dx.doi.org/ 10.1016/j.chemphys.2014.11.003

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
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
Depositing User: Id for Latest eprints
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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