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Microsolvation of Li+ in bosonic helium clusters. I. Many-body effects on the structures of the small aggregates
Ab initio post-Hartree–Fock calculations are performed for the potential energy curve of the LiHe+ diatomic system and for the optimal structures of Li(He)n+ clusters, with n from 1 to 6. MP4 optimizations with the cc-pVQZ basis set have been carried out and the results compared with the structures...
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Published in: | Computational materials science 2006-03, Vol.35 (3), p.261-267 |
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Main Authors: | , , , , , |
Format: | Article |
Language: | English |
Subjects: | |
Citations: | Items that this one cites Items that cite this one |
Online Access: | Get full text |
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Summary: | Ab initio post-Hartree–Fock calculations are performed for the potential energy curve of the LiHe+ diatomic system and for the optimal structures of Li(He)n+ clusters, with n from 1 to 6. MP4 optimizations with the cc-pVQZ basis set have been carried out and the results compared with the structures obtained by energy optimization procedure using pairwise potentials. The results are shown to remain very close to those obtained by including many-body effects in the full geometry optimization. |
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ISSN: | 0927-0256 1879-0801 |
DOI: | 10.1016/j.commatsci.2004.07.011 |