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A molecular application for calculating quantum statistical mechanical expectation values of large molecules at nonzero temperatures was discussed. The torsional path integral Monte Carlo (TPIMC) technique applies an uncoupled winding number formalism to the torsional degrees of freedom in molecular systems. The internal energy of the molecules such as ethane, n-butane and n-octane were calculated at standard temperature using the TPIMC technique and were compared to the expectation values obtained using the harmonic oscillator approximation and a variational technique. The studied molecules exhibited quantum mechanical contributions to their internal energy expectations values according to the TPIMC technique

Torsional path integral Monte Carlo method for the quantum simulation of large molecules