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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Date
2000
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Ohio State University
Abstract
Path Integral Monte Carlo (PIMC) simulations were performed for the $H_{2}-HF$ complex in helium droplets. These simulations are based on the quantum-classical $isomorphism^{a,b}$ and correctly incorporate quantum effects at the temperature of the droplets (0.37K). For comparison, simulations of the $D_{2}-HF$ complex in helium droplets were also performed in order to compare the effects of the quantum helium solvent on the heavier $D_{2}$ molecule. Interpretations of the experimental results (from the preceeding talk) based on these simulations will be discussed.
Description
$^{a}$D. M. Ceperley. Rev. Mod. Phys. 67, 279 [1995] $^{b}$D. Chandler, P. G. Wolynes, J. Chem. Phys. 74, 4078 [1981]
Author Institution: Department of Chemistry, University of North Carolina
Author Institution: Department of Chemistry, University of North Carolina