Ab initio quantum dynamics with very weak van der Waals interactions: Structure and stability of small Li2(1∑g +)n clusters

E. Bodo, F. Sebastianelli, F. A. Gianturco*, E. Yurtsever, M. Yurtsever

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

24 Citations (Scopus)

Abstract

A computed interaction potential energy surface (PES) for Li2-He was described. It was obtained at the QCISD(T) level, using quadrupole-zeta basis sets. The rigid rotor part of the PES was employed to generate the total interaction used to describe the forces acting within Li2-He n clusters. The realistic quantum mechanical nuclear energies and wave functions were calculated using a DMC approach to the solution of the Schrödinger equation. It was found that the binding energy of the Li 2 molecule to a 4He atom was extremely small.

Original languageEnglish
Pages (from-to)9160-9166
Number of pages7
JournalJournal of Chemical Physics
Volume120
Issue number19
DOIs
Publication statusPublished - 15 May 2004

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