title: The reaction fragility spectrum.
abstract: We report an original method that provides a new insight into the reaction mechanism by direct observation of bond breaking and formation. Variations of the diagonal elements of the Hessian along the IRC are shown to reflect the anharmonic properties of the system that are induced by electron density modifications upon the reaction. This information is presented in the form of the reaction spectrum, demonstrating how particular atoms engage in the reorganization of bonds. The test reactions are: HCOF synthesis and HONS isomerization.
authors.affiliation: Department of Physical and Quantum Chemistry, Wrocław University of Science and Technology, Wyb. Wyspiańskiego 27, 50-370 Wrocław, Poland. ludwik.komorowski@pwr.edu.pl.
authors.forename: Ludwik
authors.initials: L
authors.lastname: Komorowski
authors.affiliation: Department of Physics and Biophysics, Wrocław University of Environmental and Life Sciences, ul. Norwida 25, 50-375 Wrocław, Poland. piotr.ordon@up.wroc.pl.
authors.forename: Piotr
authors.initials: P
authors.lastname: Ordon
authors.affiliation: Department of Physical and Quantum Chemistry, Wrocław University of Science and Technology, Wyb. Wyspiańskiego 27, 50-370 Wrocław, Poland. ludwik.komorowski@pwr.edu.pl.
authors.forename: Mateusz
authors.initials: M
authors.lastname: Jędrzejewski