Shallow-tunnelling correction factor for use with Wigner-Eyring transition-state theory.

Abstract

We obtain a shallow-tunnelling correction factor for use with Wigner-Eyring transition-state theory (TST). Our starting point is quantum transition state theory (QTST), which approximates the accurate quantum rate as the instantaneous flux through a delocalised transition-state ensemble of ring-polymers. Expanding the ring-polymer potential to second order… (More)
DOI: 10.1039/c4cp03235g

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Cite this paper

@article{Zhang2014ShallowtunnellingCF, title={Shallow-tunnelling correction factor for use with Wigner-Eyring transition-state theory.}, author={Yanchuan Zhang and Judith B. Rommel and Marko T. Cvitas and Stuart C. Althorpe}, journal={Physical chemistry chemical physics : PCCP}, year={2014}, volume={16 44}, pages={24292-300} }