Structural properties and quantum effects in protonated helium clusters. I. The ab initio interaction potential

B. Balta, F. A. Gianturco

Research output: Contribution to journalArticlepeer-review

14 Citations (Scopus)

Abstract

Ab initio calculations are carried out, at various levels of treatment of correlation forces, for the orientation and distance dependence of the interaction between a helium atom and the structure of the ionic core found earlier in protonated He cluster studies, i.e. the linear (HeHHe)+ triatomic molecular ion. Several aspects of the potential energy surface are discussed and specific details of the stable configuration analysed. The final energy surface is spline-fitted for further use in the stochastic calculations for the ground vibrational states of the small protonated clusters presented in a following paper. (C) 2000 Elsevier Science B.V.

Original languageEnglish
Pages (from-to)203-213
Number of pages11
JournalChemical Physics
Volume254
Issue number2-3
DOIs
Publication statusPublished - 1 Apr 2000
Externally publishedYes

Funding

The support of the Max-Planck-Gesellschaft, through the award of The Research Prize to FAG, is gratefully acknowledged for financing the stays of both FAG in Göttingen and B.B. in Rome. The calculations were carried out with the financial support of the Italian Ministery of University and Research (MURST) and of the University of Rome Research Grant Committee.

FundersFunder number
Italian Ministery of University and Research
MURST
Freiwillige Akademische Gesellschaft
Foro Italico University of Rome
Max-Planck-Gesellschaft

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