Ionic dimers in He droplets: Interaction potentials for Li2 + -He, Na2+ -He, and K2+ -He and stability of the smaller clusters

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

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

17 Citations (Scopus)


We present post Hartree-Fock calculations of the potential energy surfaces (PESs) for the ground electronic states of the three alkali dimer ions Li2+, Na2+, and K2+ interacting with neutral helium. The calculations were carried out for the frozen molecular equilibrium geometries and for an extensive range of the remaining two Jacobi coordinates, R and θ, for which a total of about 1000 points is generated for each surface. The corresponding raw data were then fitted numerically to produce analytic expressions for the three PESs, which were in turn employed to evaluate the bound states of the three trimers for their J=0 configurations: The final spatial features of such bound states are also discussed in detail. The possible behavior of additional systems with more helium atoms surrounding the ionic dopants is gleaned from further calculations on the structural stability of aggregates with up to six He atoms. The validity of a sum-of-potential approximation to yield realistic total energies of the smaller cluster is briefly discussed vis-a-vis the results from many-body calculations.

Original languageEnglish
JournalJournal of Chemical Physics
Issue number7
Publication statusPublished - 2006


Financial support of the Scientific Committee of the University of Rome, of the CASPUR Supercomputing Center, and of the INTAS foundation is gratefully acknowledged. Two of the authors [(E.Y.) and (M.Y.)] thank the Agnelli Foundation for supporting the Italy-Turkey exchange visits.

FundersFunder number
INTAS foundation
Sapienza Università di Roma


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