The 4He Trimer: Structure and Energetics of a Very Unusual Molecule

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Title:The 4He Trimer: Structure and Energetics of a Very Unusual Molecule
Creators:
Di Paola, Cono
Gianturco, Franco A.
Delgado-Barrio, Gerardo
Miret-Artés, Salvador
Villarreal, Pablo
Journal or Publication Title:
Collection of Czechoslovak Chemical Communications, 68, 1, pp. 1-22
Uncontrolled Keywords:<i>Ab initio</i> calculations, Diffusion Monte Carlo algorithm, Two-body interaction potentials, Helium clusters, Stochastic analysis, Quantum chemistry

Abstract

The <sup>4</sup>He<sub>3</sub> weakly interacting system is analysed by constructing the full interaction as a sum of two-body (2B) potentials chosen among the most recent proposals from the literature. The spatial density distributions of the three bound atoms are obtained using a diffusion Monte Carlo (DMC) algorithm and a stochastic analysis under specific geometric constraints is carried out with the resulting densities in order to recover a more conventional structural picture for such floppy system. The total binding energies were obtained with the chosen potentials analysed in the present work, using the DMC algorithm, and are compared with previous published results. The ensuing spatial distributions are analysed in some detail to select the dominant structures from a conventional triangular description of this very floppy molecule. <p>

Title:The 4He Trimer: Structure and Energetics of a Very Unusual Molecule
Creators:
Di Paola, Cono
Gianturco, Franco A.
Delgado-Barrio, Gerardo
Miret-Artés, Salvador
Villarreal, Pablo
Uncontrolled Keywords:<i>Ab initio</i> calculations, Diffusion Monte Carlo algorithm, Two-body interaction potentials, Helium clusters, Stochastic analysis, Quantum chemistry
Divisions:Life and Chemical Sciences > Institute of Organic Chemistry and Biochemistry > Collection of Czechoslovak Chemical Communications
Journal or Publication Title:Collection of Czechoslovak Chemical Communications
Volume:68
Number:1
Page Range:pp. 1-22
ISSN:0010-0765
E-ISSN:1212-6950
Publisher:Institute of Organic Chemistry and Biochemistry
Related URLs:
URLURL Type
http://dx.doi.org/10.1135/cccc20030001UNSPECIFIED
ID Code:2042
Item Type:Article
Deposited On:06 Feb 2009 17:15
Last Modified:06 Feb 2009 16:15

Citation

Di Paola, Cono; Gianturco, Franco A.; Delgado-Barrio, Gerardo; Miret-Artés, Salvador; Villarreal, Pablo (2003) The 4He Trimer: Structure and Energetics of a Very Unusual Molecule. Collection of Czechoslovak Chemical Communications, 68 (1). pp. 1-22. ISSN 0010-0765

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