• Corpus ID: 98234430

Quantum Transition-State Theory

  title={Quantum Transition-State Theory},
  author={Timothy J. H. Hele},
  journal={arXiv: Chemical Physics},
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… 

Thermal quantum time-correlation functions from classical-like dynamics

ABSTRACT Thermal quantum time-correlation functions are of fundamental importance in quantum dynamics, allowing experimentally measurable properties such as reaction rates, diffusion constants and

Boltzmann-conserving classical dynamics in quantum time-correlation functions: "Matsubara dynamics".

Numerical tests show that the Matsubara approximation to the quantum time-correlation function converges with respect to the number of modes and gives better agreement than LSC-IVR with the exact quantum result.

Should thermostatted ring polymer molecular dynamics be used to calculate thermal reaction rates?

Thermostatted Ring Polymer Molecular Dynamics is approximately equal to, or less accurate than, ring polymer molecular dynamics for symmetric reactions, and for certain asymmetric systems and friction parameters closer to the quantum result, providing a basis for further assessment of the accuracy of this method.

Deriving the exact nonadiabatic quantum propagator in the mapping variable representation.

We derive an exact quantum propagator for nonadiabatic dynamics in multi-state systems using the mapping variable representation, where classical-like Cartesian variables are used to represent both

Quantum effects on dislocation motion from ring-polymer molecular dynamics

Quantum motion of atoms known as zero-point vibration was recently proposed to explain a long-standing discrepancy between theoretically computed and experimentally measured low-temperature plastic

Numerical investigation of chaotic dynamics in multidimensional transition states

Many chemical reactions can be described as the crossing of an energetic barrier. This process is mediated by an invariant object in phase space. One can construct a normally hyperbolic invariant

Atomistic Simulations of Extended Defects in Metals

Author(s): Freitas, Rodrigo | Advisor(s): Asta, Mark; Bulatov, Vasily V | Abstract: In this dissertation the thermodynamic and kinetic properties of extended defects in metals are investigated using



Statistical Mechanics:

AbstractPROF. R. H. FOWLER'S monumental work on statistical mechanics has, in this the second edition, in his own modest words, been rearranged and brought more up to date. But the new volume is much

Scattering Theory

Quantum Theory of Scattering Processes.(International Encyclopedia of Physical Chemistry and Chemical Physics.) By J. E. G. Farina. Pp. xi + 152. (Pergamon: Oxford and New York, February 1973.) £4.50.

Chemical Dynamics at Low Temperatures

From Thermal Activation to Tunneling. One--Dimensional Models. Two--Dimensional Tunneling. Chemical Dynamics in the Presence of a Heat Bath. Hydrogen Transfer. Tunneling Rotation.

On Regular Polytopes

Introduction To Modern Statistical Mechanics

Thermodynamics, fundamentals conditions for equilibrium and stability statistical mechanics non-interacting (ideal) systems statistical mechanical theory of phase transitions Monte Carlo method in

Ring-Polymer Approaches to Instanton Theory

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


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