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Nuclear reactivity indices within regional density functional theory
Piotr Ordon1, Akitomo Tachibana
1Department of Microengineering, Kyoto University, Kyoto, 606-8501, Japan. piotr@kues.kyoto-u.ac.jp
Journal of Molecular Modeling
|July 28, 2005
Summary
This study introduces regional chemical potential calculations using nuclear reactivity indices. These values predict reactivity directions in transition states of various chemical reactions.
Area of Science:
- Quantum Chemistry
- Chemical Reactivity Theory
Background:
- Regional chemical potential (μ(R)) is a key descriptor of molecular electronic properties.
- Understanding reactivity requires analyzing molecular fragments and their electronic changes during reactions.
Purpose of the Study:
- To develop a computational method for calculating regional chemical potentials (μ(R)) and regional transfer potentials (T(ts)R).
- To investigate the reactivity of transition states in specific chemical reactions using these potentials.
Main Methods:
- Utilizing nuclear reactivity indices and perturbational formulae for isolated molecular fragments.
- Calculating changes in parameters (ΔN(R), ΔQ(i)) within fragments to determine regional chemical potential post-reaction.
- Numerically testing the computational scheme along reaction paths.
Main Results:
- Regional chemical potentials (μ(ts)R) and regional transfer potentials (T(ts)R) were successfully obtained for transition states.
- The method was applied to reactions including HF+CO, HCl+CO, HF+SiO, and HF+GeO.
- Calculated indices provide insights into the potential reactivity directions of the examined transition states.
Conclusions:
- The developed computational scheme provides reasonable and encouraging results for predicting reactivity.
- Regional chemical potential and transfer potential values are valuable for understanding transition state behavior.