Thermodynamics and equilibrium structure of Ne₃8 cluster: Quantum Mechanics versus Classical

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The equilibrium properties of classical LJ₃8 versus quantum Ne₃8 Lennard-Jones clusters are investigated. The quantum simulations use both the Path-Integral Monte-Carlo (PIMC) and the recently developed Variational-Gaussian-Wavepacket Monte-Carlo (VGW-MC) methods. The PIMC and the classical MC simulations are implemented in the parallel tempering framework. The VGW method is used to locate and characterize the low energy states of Ne₃8, which are then further refined by PIMC calculations. Unlike the classical case, the ground state of Ne₃8 is a liquid-like structure. Among the several liquid-like states with energies below the two symmetric states (Oₕ and C₅v), the lowest two exhibit strong delocalization over basins associated with at least two classical local minima. Because the symmetric structures do not play an essential role in the thermodynamics of Ne₃8, the quantum heat capacity is a featureless curve indicative of the absence of any structural transformations. Good agreement between the two methods, VGW and PIMC, is obtained.