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Ab initio BSSE-EICP calculations of thermodynamic properties on linear hydrogen fluoride dimerization

✍ Scribed by S. Tolosa; F. Manzano; E.A. Ojalvo; F.J. Olivares del Valle

Book ID
113257556
Publisher
Elsevier Science
Year
1992
Tongue
English
Weight
665 KB
Volume
254
Category
Article
ISSN
0166-1280

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High levels of ab initio molecular orbital theory have been used to study the structures, binding energies, vibrational frequencies and equilibrium constants of hydrogen peroxide-water dimers. The geometries of the different possible conformers were optimized at the HF/6-3 1 1 + + G (2d, 2p) level o