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June 30, 2026Journal of Chemical Theory and Computation

Determining Quantum Mechanical Methods Suitable for Quantitative Modeling of Hydrogen Atom Transfer by Halogen Atoms

Ching Ching Lam K. N. Houk

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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.

Implication

Assesses computational methods for hydrogen transfer modeling by halogen atoms, indicating efficiency in predictions.

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Cite This Study

Lam et al. (2026) studied this question.

synapsesocial.com/papers/6a4600a29ed1343031310b8d https://doi.org/10.1021/acs.jctc.6c00839

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