Spin-Polarized Rb2 Interacting with Bosonic He Atoms: Potential Energy Surface and Quantum Structures of Small Clusters

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• 作者：R. Rodr铆guez-Cantano ; David L贸pez-Dur谩n ; T. Gonz谩lez-Lezana ; G. Delgado-Barrio ; P. Villarreal ; E. Yurtsever ; F. A. Gianturco
• 刊名：The Journal of Physical Chemistry A
• 出版年：2012
• 出版时间：March 15, 2012
• 年：2012
• 卷：116
• 期：10
• 页码：2394-2404
• 全文大小：565K
• 年卷期：v.116,no.10(March 15, 2012)
• ISSN：1520-5215

文摘

A new full-dimension potential energy surface of the three-body He鈥揜b₂(³危_u⁺) complex and a quantum study of small (⁴He)_N鈥揜b₂(³危_u⁺) clusters, 1 鈮?N 鈮?4, are presented. We have accurately fitted the ab initio points of the interaction to an analytical form and addressed the dopant鈥檚 vibration, which is found to be negligible. A Variational approach and a Diffusion Monte Carlo technique have been applied to yield energy and geometric properties of the selected species. Our quantum structure calculations show a transition in the arrangements of the helium atoms from N = 2, where they tend to be separated across the diatomic bond, to N = 4, in which a closer packing of the rare gas particles is reached, guided by the dominance of the He鈥揌e potential over the weaker interaction of the latter adatoms with the doping dimer. The deepest well of the He鈥揜b₂ interaction is placed at the T-shape configuration, a feature which causes the dopant to be located as parallel to the helium 鈥渕inidroplet鈥? Our results are shown to agree with previous findings on this and on similar systems.