STRUCTURE AND SPECTROSCOPY OF DOPED HELIUM CLUSTERS USING QUANTUM MONTE CARLO TECHNIQUES

DOI10.1142/S0217979203020405zbMATH Open1106.82326arXivphysics/0206023MaRDI QIDQ4453787FDOQ4453787

K. Birgitta Whaley, Alexandra Viel

Publication date: 7 March 2004

Published in: International Journal of Modern Physics B (Search for Journal in Brave)

Abstract: We present a comparative study of the rotational characteristics of various molecule-doped 4He clusters using quantum Monte Carlo techniques. The theoretical conclusions obtained from both zero and finite temperature Monte Carlo studies confirm the presence of two different dynamical regimes that correlate with the magnitude of the rotational constant of the molecule, i.e., fast or slow rotors. For a slow rotor, the effective rotational constant for the molecule inside the helium droplet can be determined by a microscopic two-fluid model in which helium densities computed by path integral Monte Carlo are used as input, as well as by direct computation of excited energy levels. For a faster rotor, the conditions for application of the two-fluid model for dynamical analysis are usually not fulfilled and the direct determination of excitation energies is then mandatory. Quantitative studies for three molecules are summarized, showing in each case excellent agreement with experimental results.

Full work available at URL: https://arxiv.org/abs/physics/0206023

Mathematics Subject Classification ID

Cites Work

• Importance sampling in rigid body diffusion Monte Carlo

Cited In (2)

• HEAT CAPACITY OF 13- AND 19-ATOM PD–CO BINARY CLUSTERS: PARALLEL TEMPERING MONTE CARLO STUDY
• Ionic dopants in He droplets: cluster energies from a variational and diffusion Monte Carlo approach

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