73 citations · 513 across the 21 of their papers we have counts for
21 papers
Roaming at Constant Kinetic Energy: Chesnavich's Model and the Hamiltonian Isokinetic Thermostat
Vladimír Krajňák, Gregory S. Ezra, Stephen Wiggins
We consider the roaming mechanism for chemical reactions under the nonholonomic constraint of constant kinetic energy. Our study is carried out in the context of the Hamiltonian is…
Using Lagrangian descriptors to uncover invariant structures in Chesnavich's Isokinetic Model with application to roaming
Vladimir Krajnak, Gregory S. Ezra, Stephen Wiggins
Complementary to existing applications of Lagrangian descriptors as an exploratory method, we use Lagrangian descriptors to find invariant manifolds in a system where some invarian…
Nonadiabatic semiclassical dynamics in the mixed quantum-classical initial value representation
Matthew S. Church, Timothy J. H. Hele, Gregory S. Ezra +1
We extend the Mixed Quantum-Classical Initial Value Representation (MQC-IVR), a semiclassical method for computing real-time correlation functions, to electronically nonadiabatic s…
Dynamics on the Double Morse Potential: A Paradigm for Roaming Reactions with no Saddle Points
Barry K. Carpenter, Gregory S. Ezra, Stavros C. Farantos +2
In this paper we analyze a two degree of freedom Hamiltonian system constructed from two planar Morse potentials. The resulting potential energy surface has two potential wells sur…
Phase space barriers and dividing surfaces in the absence of critical points of the potential energy: Application to roaming in ozone
Frédéric A. L. Mauguière, Peter Collins, Zeb C. Kramer +4
We examine the phase space structures that govern reaction dynamics in the absence of critical points on the potential energy surface. We show that in the vicinity of hyperbolic in…
Nonstatistical dynamics on the caldera
Peter Collins, Zeb C. Kramer, Barry K. Carpenter +2
We explore both classical and quantum dynamics of a model potential exhibiting a caldera: that is, a shallow potential well with two pairs of symmetry related index one saddles ass…