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Ab initio structure calculations of hydrogen ionic clusters

✍ Scribed by M. Farizon; B. Farizon-Mazuy; N.V. de Castro Faria; H. Chermette

Publisher: Elsevier Science
Year: 1991
Tongue: English
Weight: 518 KB
Volume: 177
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(91)85082-8

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✦ Synopsis

Ab initio molecular electronic-structure theory has been used in an attempt to characterize the low-lying stationary points on the potential energy hypersurface of positive ionic hydrogen clusters. Using triple-zeta-plus-polarization hasis sets, self-consistentfield Hartree-Fock calculations, confmration-interaction calculations with single + double substitutions and fourth-order MoUer-Plesset calculations have been carried out for H,$, n= 3 to 9 (odd). Dissociation energies as a function of cluster size follow the most recent experimental data. To our knowledge, the present study represents the best theoretical prediction for H$ and H: .

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