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Updated: Aug 23, 2026

Spatial Separation of Molecular Conformers and Clusters
Published on: January 9, 2014
Quantum Monte Carlo study of helium clusters doped with nitrous oxide: quantum solvation and rotational dynamics
Saverio Moroni1, Nicholas Blinov, Pierre-Nicholas Roy
1SMC INFM, Dipartimento di Fisica, Universita di Roma La Sapienza, Piazzale Aldo Moro 2, I-00185 Rome, Italy.
Abstract:
Dynamical and structural properties of small (4)He(N)-N(2)O complexes have been analyzed using ground-state and finite-temperature Monte Carlo simulations. The effective rotational constants resulting from the ground-state calculations are in excellent agreement with the results of a recent spectroscopic study [Y. Xu et al., Phys. Rev. Lett. 91, 163401 (2003)]. After an initial decrease for cluster sizes up to N=8, the rotational constant increases, signaling a transition from a molecular complex to a quantum-solvated system. Such a turnaround is not present in the rotational constants extracted from the finite-temperature Monte Carlo calculations, performed for Boltzmann statistics, thus highlighting the importance of exchange effects to explain the decoupling between a solvated dopant and the helium motion.
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