https://doi.org/10.1140/epjd/e2005-00245-y
The structuring of a molecular dopant in a quantum solvent
OCS(H2)N Van der Waals clusters
Department of Chemistry and INFM, University of Rome, La Sapienza,
Piazzale A. Moro 5, 00185 Rome, Italy
Corresponding author: a fa.gianturco@caspur.it
Received:
20
June
2005
Revised:
11
July
2005
Published online:
30
August
2005
The structural features of a varying number of pH2 molecules bound to one dopant molecule of OCS are examined using quantum calculations with the Diffusion Monte Carlo (DMC) approach. The interaction forces were obtained from ab initio calculations for the OCS–pH2 system and for the pH2 dimer. The overall potential energy surface is then constructed as a sum of interpartner potentials where the pH2 molecules are treated as spherical species. The calculations suggest that pH2 molecules indeed behave as a quantum solvent and that an initial “doughnut” of five to six equivalent pH2 partners is formed on the bisecting middle plane perpendicular to the OCS main axis, showing there strong spatial delocalization. Further added molecules move sequentially to either end of the dopant species, a process seen here to be increasingly more affected by the H2–H2 interactions contributing to clusters stability.
PACS: 34.20.-b – Interatomic and intermolecular potentials and forces, potential energy surfaces for collisions / 34.20.Gj – Intermolecular and atom-molecule potentials and forces
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2005