All Outputs (4)

Quantum Tunneling Rates of Gas-Phase Reactions from On-the-Fly Instanton Calculations (2016)
Journal Article
Beyer, A. N., Richardson, J. O., Knowles, P. J., Rommel, J., & Althorpe, S. C. (2016). Quantum Tunneling Rates of Gas-Phase Reactions from On-the-Fly Instanton Calculations. Journal of Physical Chemistry Letters, 7(21), 4374-4379. https://doi.org/10.1021/acs.jpclett.6b02115

The instanton method obtains approximate tunneling rates from the minimum-action path (known as the instanton) linking reactants to the products at a given temperature. An efficient way to find the instanton is to search for saddle-points on the ring... Read More about Quantum Tunneling Rates of Gas-Phase Reactions from On-the-Fly Instanton Calculations.

Microcanonical and thermal instanton rate theory for chemical reactions at all temperatures (2016)
Journal Article
Richardson, J. O. (2016). Microcanonical and thermal instanton rate theory for chemical reactions at all temperatures. Faraday Discussions, 195, 49-67. https://doi.org/10.1039/c6fd00119j

Semiclassical instanton theory is used to study the quantum effects of tunnelling and delocalization in molecular systems. An analysis of the approximations involved in the method is presented based on a recent first-principles derivation of instanto... Read More about Microcanonical and thermal instanton rate theory for chemical reactions at all temperatures.

Concerted hydrogen-bond breaking by quantum tunneling in the water hexamer prism (2016)
Journal Article
Richardson, J. O., Pérez, C., Lobsiger, S., Reid, A. A., Temelso, B., Shields, G. C., …Althorpe, S. C. (2016). Concerted hydrogen-bond breaking by quantum tunneling in the water hexamer prism. Science, 351(6279), 1310-1313. https://doi.org/10.1126/science.aae0012

The nature of the intermolecular forces between water molecules is the same in small hydrogen-bonded clusters as in the bulk. The rotational spectra of the clusters therefore give insight into the intermolecular forces present in liquid water and ice... Read More about Concerted hydrogen-bond breaking by quantum tunneling in the water hexamer prism.

Derivation of instanton rate theory from first principles (2016)
Journal Article
Richardson, J. O. (2016). Derivation of instanton rate theory from first principles. The Journal of Chemical Physics, 144(11), Article 114106. https://doi.org/10.1063/1.4943866

Instanton rate theory is used to study tunneling events in a wide range of systems including low-temperature chemical reactions. Despite many successful applications, the method has never been obtained from first principles, relying instead on the “I... Read More about Derivation of instanton rate theory from first principles.