Understanding the sequence of the electronic flow along the HCN/CNH isomerization within a bonding evolution theory quantum topological framework
Author:
Funder
Fondo Nacional de Desarrollo Científico y Tecnológico
Publisher
Springer Science and Business Media LLC
Subject
Physical and Theoretical Chemistry
Link
http://link.springer.com/content/pdf/10.1007/s00214-019-2440-3.pdf
Reference85 articles.
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3. Gray SK, Miller WH, Yamaguchi Y, Schaefer HF (1980) Reaction-path Hamiltonian—tunneling effects in the unimolecular isomerization HNC–HCN. J Chem Phys 73:2733–2739. https://doi.org/10.1063/1.440494
4. Lee TJ, Rendell AP (1991) The structure and energetics of the HCN -HNC transition-state. Chem Phys Lett 177:491–497. https://doi.org/10.1016/0009-2614(91)90073-i
5. Fan L, Ziegler T (1990) The application of density functional theory to the optimization of transition-state structures. 1. Organic migration reactions. J Chem Phys 92:3645–3652. https://doi.org/10.1063/1.457820
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