The Connectivity Matrix: A Toolbox for Monitoring Bonded Atoms and Bonds
Piotr Ordon , Ludwik Komorowski , Mateusz Jędrzejewski , Jarosław Zaklika
AbstractThe concept of a connectivity matrix, essential for the reaction fragility (RF) spectra technique for monitoring electron density evolution in a chemical reaction, has been supported with a novel formulation for the diagonal matrix elements; their direct link to the electron density function ρ(r) has been demonstrated. By combining the concept with the atomization energy of a system, the separation of the potential energy into atomic and/or bond contributions has been achieved. The energy derivative diagrams for atoms and bonds that are variable along a reaction path provide new insight into the reaction mechanism. Diagonalization of the connectivity matrix resulted in the eigenvectors that provide information on a role of individual atoms in the development of structural changes along a reaction path.
|Journal series||Journal of Physical Chemistry A, ISSN 1089-5639, e-ISSN 1520-5215, (N/A 100 pkt)|
|Publication size in sheets||0.5|
|Score||= 100.0, 01-02-2021, ArticleFromJournal|
|Publication indicators||= 1; = 0; : 2018 = 0.957; : 2019 = 2.6 (2) - 2019=2.581 (5)|
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