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Diabatic difusion Monte Carlo calculations of the energy and structure of the Cl_2-He_n (n=1-10) clusters

AuthorsGarcía-Rizo, Clemente; Hernández, Marta I. ; García Vela, Alberto ; Villarreal, Pablo ; Delgado Barrio, Gerardo
KeywordsVan der Waals clusters
Cl2Hen structure
Diffusion Monte Carlo
Issue Date1999
CitationJournal of Molecular Structure 493: 125 (1999)
AbstractThe diffusion Monte Carlo method is applied to study the ground van der Waals (vdW) states of Cl2–Hen clusters with n 1–10. This approach assumes a diabatic separation of the Cl2 stretch vibration. Analysis of the calculated energies and probability density distributions shows that the He atoms arrange in equivalent positions, forming a ring perpendicular to the Cl–Cl inter-nuclear axis. The relatively large amplitude of the vdW modes prevents repulsions between the rare gas atoms in this configuration. ©1999 Elsevier Science B.V. All rights reserved.
Identifiersdoi: 10.1016/S0166-1280(99)00232-8
issn: 0022-2860
Appears in Collections:(CFMAC-IFF) Artículos
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