July 2, 2026
View Full PaperDetermining Quantum Mechanical Methods Suitable for Quantitative Modeling of Hydrogen Atom Transfer by Halogen Atoms
Key Points
- The aim is to identify effective quantum mechanical methods for modeling hydrogen atom transfer processes involving halogen atoms.
- Utilized MP2 geometries alongside variational transition state theory with dynamical corrections.
- Performed single point energy calculations using CCSD(T) to evaluate accuracy and cost.
- Analyzed computational efficiency relative to practical applicability for larger systems.
- CCSD(T) provided accurate predictions but at high computational costs.
- MP2 geometries enhanced efficiency while maintaining model reliability.
- Significant improvements in cost-effectiveness were observed in selected methodologies.
Abstract
approaches using MP2 geometries, as well as to variational transition state theory treatments incorporating dynamical corrections, while maintaining computational efficiency. Single point energy calculations with CCSD(T) deliver excellent predictions, but high computational cost and applicability only to small systems limit the practical scope.