Lecture

Quantum Instanton Theory

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Description

This lecture covers the ring-polymer instanton theory, path-integral approach to quantum mechanics, connection to classical mechanics, imaginary-time path integrals, reaction rates, and tunnelling phenomena. It also discusses the principle of least action, stationary-action pathways, ab initio quantum rate theory, Gaussian process regression, and tunnelling splitting patterns.

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Related concepts (32)

Stationary-action principle

The stationary-action principle – also known as the principle of least action – is a variational principle that, when applied to the action of a mechanical system, yields the equations of motion for that system. The principle states that the trajectories (i.e. the solutions of the equations of motion) are stationary points of the system's action functional. The principle can be used to derive Newtonian, Lagrangian and Hamiltonian equations of motion, and even general relativity, as well as classical electrodynamics and quantum field theory.

Reaction rate

The reaction rate or rate of reaction is the speed at which a chemical reaction takes place, defined as proportional to the increase in the concentration of a product per unit time and to the decrease in the concentration of a reactant per unit time. Reaction rates can vary dramatically. For example, the oxidative rusting of iron under Earth's atmosphere is a slow reaction that can take many years, but the combustion of cellulose in a fire is a reaction that takes place in fractions of a second.

Reaction rate constant

In chemical kinetics, a reaction rate constant or reaction rate coefficient (k) is a proportionality constant which quantifies the rate and direction of a chemical reaction by relating it with the concentration of reactants. For a reaction between reactants A and B to form a product C, where A and B are reactants C is a product a, b, and c are stoichiometric coefficients, the reaction rate is often found to have the form: Here k is the reaction rate constant that depends on temperature, and [A] and [B] are the molar concentrations of substances A and B in moles per unit volume of solution, assuming the reaction is taking place throughout the volume of the solution.

Fermat's principle

Fermat's principle, also known as the principle of least time, is the link between ray optics and wave optics. Fermat's principle states that the path taken by a ray between two given points is the path that can be traveled in the least time. First proposed by the French mathematician Pierre de Fermat in 1662, as a means of explaining the ordinary law of refraction of light (Fig. 1), Fermat's principle was initially controversial because it seemed to ascribe knowledge and intent to nature.

Reaction mechanism

In chemistry, a reaction mechanism is the step by step sequence of elementary reactions by which overall chemical reaction occurs. A chemical mechanism is a theoretical conjecture that tries to describe in detail what takes place at each stage of an overall chemical reaction. The detailed steps of a reaction are not observable in most cases. The conjectured mechanism is chosen because it is thermodynamically feasible and has experimental support in isolated intermediates (see next section) or other quantitative and qualitative characteristics of the reaction.

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