ISSN:
1432-2234
Keywords:
Hydrogen molecule clusters, correlation energy of ∼
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract Stabilization energy of the (H2) n clusters (n = 2–8) was calculated as a sum of the SCF interaction energy and the semiempirical interaction correlation energy estimated according to Sinanoğlu and Pamuk. Optimum successive attachment of hydrogen molecules leads to the formation of a gas-phase “solvation” shell consisting of seven hydrogen molecules. Basis set effect has been found to be important with all clusters under study. The non-additivity effect was investigated with the (H2)4 cluster. Vertical ionization potentials of the clusters considered are predicted to be 0.4–0.6 eV lower than the ionization potential of the parent H2 molecule.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00547603
Permalink
