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• W2023490618 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–Zn10 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–Znn neutral clusters." @default.
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• W2023490618 date "2015-01-01" @default.
• W2023490618 modified "2023-09-23" @default.
• W2023490618 title "Electronically nonadiabatic decomposition mechanisms of clusters of zinc and dimethylnitramine" @default.
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• W2023490618 doi "https://doi.org/10.1016/j.chemphys.2014.11.003" @default.
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