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Bovino S, Coccia E, Bodo E, et al. Spin-driven structural effects in alkali doped (4)He clusters from quantum calculations. J Chem Phys. 2009;130(22):224903doi: 10.1063/1.3147466.
Bovino, S., Coccia, E., Bodo, E., Lopez-Durán, D., & Gianturco, F. A. (2009). Spin-driven structural effects in alkali doped (4)He clusters from quantum calculations. The Journal of chemical physics, 130(22), 224903. https://doi.org/10.1063/1.3147466
Bovino, S, et al. "Spin-driven structural effects in alkali doped (4)He clusters from quantum calculations." The Journal of chemical physics vol. 130,22 (2009): 224903. doi: https://doi.org/10.1063/1.3147466
Bovino S, Coccia E, Bodo E, Lopez-Durán D, Gianturco FA. Spin-driven structural effects in alkali doped (4)He clusters from quantum calculations. J Chem Phys. 2009 Jun 14;130(22):224903. doi: 10.1063/1.3147466. PMID: 19530785.
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J Chem Phys. 2009 Jun 14;130(22):224903. doi: 10.1063/1.3147466.

Spin-driven structural effects in alkali doped (4)He clusters from quantum calculations.

The Journal of chemical physics

S Bovino, E Coccia, E Bodo, D Lopez-Durán, F A Gianturco

Affiliations

  1. Department of Chemistry and CNISM, The University of Rome Sapienza, P.le A. Moro 5, 00185 Rome, Italy.

PMID: 19530785 DOI: 10.1063/1.3147466

Abstract

In this paper, we carry out variational Monte Carlo and diffusion Monte Carlo (DMC) calculations for Li(2)((1)Sigma(g) (+))((4)He)(N) and Li(2)((3)Sigma(u) (+))((4)He)(N) with N up to 30 and discuss in detail the results of our computations. After a comparison between our DMC energies with the "exact" discrete variable representation values for the species with one (4)He, in order to test the quality of our computations at 0 K, we analyze the structural features of the whole range of doped clusters. We find that both species reside on the droplet surface, but that their orientation is spin driven, i.e., the singlet molecule is perpendicular and the triplet one is parallel to the droplet's surface. We have also computed quantum vibrational relaxation rates for both dimers in collision with a single (4)He and we find them to differ by orders of magnitude at the estimated surface temperature. Our results therefore confirm the findings from a great number of experimental data present in the current literature and provide one of the first attempts at giving an accurate, fully quantum picture for the nanoscopic properties of alkali dimers in (4)He clusters.

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