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Calculated quantum statistical mechanical ( beads per atom) and experimental RDFs for Oxygen-Oxygen, Oxygen-Hydrogen and Hydrogen-Hydrogen at . The error bars correspond to the experimental uncertainty. The classical RDFs are also indicated.
Convergence of the intramolecular Oxygen-Hydrogen and Hydrogen-Hydrogen RDFs with the number of beads, , at . The classical and the experimental RDFs are also indicated.
Average total energy (kcal/mol) of the monomer, the liquid, and their corresponding difference, , with the two estimators and as a function of the number of beads, . The number in parentheses corresponds to the statistical uncertainty in the last digit(s). If not present, the statistical uncertainty is less than the last significant digit. The corresponding values of a classical simulation are also listed for comparison.
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