Cubane decomposition pathways – A comprehensive study
Abstract
This work focuses on the development of a detailed chemical kinetics mechanism for the decomposition of the high energy density compound cubane. Quantum mechanics based ab initio calculations have been carried out to elucidate the various chemical pathways that lead to the formation of previously known product species from cubane. Optimised structures of ground states and transition states appearing in the chemical reaction scheme were obtained...
Paper Details
Title
Cubane decomposition pathways – A comprehensive study
Published Date
Nov 1, 2018
Journal
Volume
197
Pages
111 - 119
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