Optimal choice of dividing surface for the computation of quantum reaction rates

Article Abstract:

A study is conducted on the calculation of quantum mechanical rate constants for chemical reactions via algorithms that utilize short-time values of the symmetrized flux-flux correlation function. It is argued that the quantum variational criterion behaves in a nearly optimal fashion with respect to the minimization of the extent of re-crossing flux.

Quantum theory, Quantum mechanics, Chemistry, Physical and theoretical, Physical chemistry, Chemical reactions

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Adsorption of supercritical fluids and fluid mixtures: inhomogeneous integral equation study

Article Abstract:

A microscopic statistical mechanical theory of adsorption of supercritical fluids and fluid mixtures on solid surfaces is presented. A quantitative comparison of the theory shows excellent agreement with Monte Carlo simulations, and provides substantial improvement over the integral equation theory formulated for homogeneous fluids.

All Other Basic Organic Chemical Manufacturing, Industrial organic chemicals, not elsewhere classified, Supercritical Fluids, Usage, Statistical mechanics, Chemical properties, Fluid density

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