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 language | English |
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Pages (from-to) | 203-213 |
Number of pages | 11 |
Journal | Chemical Physics |
Volume | 254 |
Issue number | 2-3 |
DOIs | |
Publication status | Published - 1 Apr 2000 |
Externally published | Yes |
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.
Funders | Funder number |
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Italian Ministery of University and Research | |
MURST | |
Freiwillige Akademische Gesellschaft | |
Foro Italico University of Rome | |
Max-Planck-Gesellschaft |