• Corpus ID: 98234430

Quantum Transition-State Theory

@article{Hele2014QuantumTT,
  title={Quantum Transition-State Theory},
  author={Timothy J. H. Hele},
  journal={arXiv: Chemical Physics},
  year={2014}
}
This dissertation unifies one of the central methods of classical rate calculation, `Transition-State Theory' (TST), with quantum mechanics, thereby deriving a rigorous `Quantum Transition-State Theory' (QTST). The resulting QTST is identical to ring polymer molecular dynamics transition-state theory (RPMD-TST), which was previously considered a heuristic method, and whose results we thereby validate. The key step in deriving a QTST is alignment of the flux and side dividing surfaces in path… 

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This work was supported by a Doctoral Training Account PhD studentship from the UK Engineering and Physical Sciences Research Council.

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