ETS‐NOCV Decomposition of the Reaction Force: The HCN/CNH Isomerization Reaction Assisted by Water
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DOI: 10.1002/jcc.24856
Abstract: The partitioning of the reaction force based on the extended‐transition‐state natural orbital for chemical valence (ETS‐NOCV) scheme has been proposed. This approach, together with the analysis of reaction electronic flux (REF), has been applied in… read more here.
Keywords: reaction force; ets nocv; hcn cnh; cnh isomerization ... See more keywords