Homequant-pharXiv:2605.30165

Tunneling phase diagram: A machine-learning framework for multidimensional kinetic isotope effects

quant-phphysics.chem-phphysics.comp-ph2026-05v1license

Abstract

The kinetic isotope effect (KIE) is the conventional probe for quantum tunneling, yet its composite nature conflates tunneling with zero-point energy and classical kinetics. Here, we introduce the tunneling phase diagram, a machine-learning framework that decouples true tunneling strength by decoding the nonlinear relationship between KIE and the tunneling factor (\k{appa}). With exceptional fidelity (R^2 > 0.98, RMSE = 0.21), this framework reveals an anomalous high KIE-low \k{appa} spanning 300-600 K, thereby defining a paradigm for the quantitative assessment of quantum tunneling.

Comments: 17 pages, 7 figures

Cite

@article{arxiv.2605.30165,
  title  = {Tunneling phase diagram: A machine-learning framework for multidimensional kinetic isotope effects},
  author = {Xinrui Yang and Zhigang Wang},
  journal= {arXiv preprint arXiv:2605.30165},
  year   = {2026}
}