Semiclassical transition state theory

<p>Semiclassical Transition State Theory (SCTST) is an efficient chemical rate theory, which aims to calculate accurate <a href="/facts/Reaction_rate_constant/NcKvaTWP">rate constants</a> of chemical reactions, including nuclear quantum effects such as <a href="/facts/Quantum_tunnelling/WU4NMrKx">tunnelling</a>, from ab initio <a href="/facts/Quantum_chemistry/H9AXV0lx">quantum chemistry</a>. The method makes use of the semiclassical <a href="/facts/WKB_approximation/XyRnYvGh">WKB</a> wavefunction, <a href="/facts/Bohr-Sommerfeld_theory/pXkHwvrh">Bohr-sommerfeld theory</a> and vibrational <a href="/facts/Perturbation_theory_(quantum_mechanics)/lYGgk9Ph">perturbation theory</a> to derive an analytical relation for the probability of a particle transmitting through a potential barrier at some energy, E. It was first developed by <a href="/facts/William_Hughes_Miller/WJXQNIPs">Bill Miller</a> and coworkers in the 1970's, and has been further developed to allow for application to larger systems and using more accurate potentials.
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Semiclassical transition state theory open-in-new

Semiclassical transition state theory