A theoretical characterization of multiple isomers of the He₂I₂ complex

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• 作者：Á ; lvaro Valdé ; s^a ; Patricia Barragá ; n^b ; Ricardo Pé ; rez de Tudela^c ; Laura Delgado-Tellez^a ; ^d ; Juan S. Medina^a ; Rita Prosmiti^a ; ^{rita@iff.csic.es}
• 关键词：Van der Waals clusters ; Electronic structure calculations ; Potential energy surfaces ; Quantum bound state calculations
• 刊名：Chemical Physics
• 出版年：2012
• 期刊代码：18_03010104
• 类别：ch
• 出版时间：3 May, 2012
• 卷：399
• 期：Complete
• 页码：39-45
• 文件大小：463 K

摘要

The present work has been directed at studying the structures and stabilization energetics of different conformers of the ground state He₂I₂ cluster. The full interaction between I₂ molecule and the He atoms is obtained from a sum-of-potentials scheme, using an analytical He-I₂ potential parametrized to ab initio calculations plus the He-He interaction. Quantum mechanical variational calculations are carried out, and binding energies as well as radial/angular probability density distributions are computed for the lower-lying vibrational van der Waals states. We found that they correspond to three different structural models, namely tetrahedral, linear and 鈥榩olice-nightstick鈥? Comparison of these results with recent experimental data available from high-resolution spectroscopy for similar tetraatomic He₂-dihalogen complexes, contributes to evaluate their relative stability, and provides information about the importance of the multiple minima (global and local) of the potential surface used.