QUANTUM SOLVATION: PATH INTEGRAL MONTE CARLO CALCULATIONS OF THE $H_{2}-HF$ AND $D_{2}-HF$ BINARY COMPLEXES IN LIQUID HELIUM DROPLETS

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2000

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Ohio State University

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Path Integral Monte Carlo (PIMC) simulations were performed for the H2−HF complex in helium droplets. These simulations are based on the quantum-classical isomorphisma,b and correctly incorporate quantum effects at the temperature of the droplets (0.37K). For comparison, simulations of the D2−HF complex in helium droplets were also performed in order to compare the effects of the quantum helium solvent on the heavier D2 molecule. Interpretations of the experimental results (from the preceeding talk) based on these simulations will be discussed.

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aD. M. Ceperley. Rev. Mod. Phys. 67, 279 [1995] bD. Chandler, P. G. Wolynes, J. Chem. Phys. 74, 4078 [1981]


Author Institution: Department of Chemistry, University of North Carolina

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http://hdl.handle.net/1811/19858

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Abstracts of OSU International Symposium on Molecular Spectroscopy 2000-2009