A density functional theory study of the
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Kathryn N. Rankin; Russell J. Boyd
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Article
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2001
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John Wiley and Sons
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English
β 122 KB
## Abstract The geometries, interaction energies, and vibrational properties of (HF)~2~, (HCl)~2~, and (HBr)~2~ have been investigated using a variety of hybrid density functional methods and the 6β311+G(2df,p) basis set. Although most of the density functional methods predict geometries in reasona