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Efficient Estimators for Quantum Instanton Evaluation of theKinetic Isotope Effects: Application to the Intramolecular HydrogenTransfer in Pentadiene

Description: The quantum instanton approximation is used to compute kinetic isotope effects for intramolecular hydrogen transfer in cis-1,3-pentadiene. Due to the importance of skeleton motions, this system with 13 atoms is a simple prototype for hydrogen transfer in enzymatic reactions. The calculation is carried out using thermodynamic integration with respect to the mass of the isotopes and a path integral Monte Carlo evaluation of relevant thermodynamic quantities. Efficient 'virial' estimators are deri… more
Date: June 13, 2007
Creator: Vanicek, Jiri & Miller, William H.
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Partner: UNT Libraries Government Documents Department
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Linearized Semiclassical Initial Value Time Correlation FunctionsUsing the Thermal Gaussian Approximation: Applications to Condensed PhaseSystems

Description: The linearized approximation to the semiclassical initial value representation (LSC-IVR) has been used together with the thermal Gaussian approximation (TGA) (TGA/LSC-IVR) to simulate quantum dynamical effects in realistic models of two condensed phase systems. This represents the first study of dynamical properties of the Ne13 Lennard-Jones (LJ) cluster in its liquid-solid phase transition region (temperature from 4 K to 14 K). Calculation of the force autocorrelation function shows considerab… more
Date: July 10, 2007
Creator: Liu, Jian & Miller, William H.
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Partner: UNT Libraries Government Documents Department
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