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Torsional path-integral Monte Carlo method for the quantum simulation of molecular systems

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Figure

Figure 1.1: Path integral theory incorporates the effects of quantum mechanics by replacing each classical particle in the system by a ring of Trotter beads.
Figure 6.1: Calculated Internal Energ>' for Ethane Model at 273.15 K in kcal mol- 1
Figure 6.2: Internal Energ}' for Ethane Model Calculated at Various Temperatures
Figure 6.3: Internal Energies for Ethane and Deuterated Ethane Models Calculated
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