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Density functional studies on the mechanisms of unimolecular reactions of HXCSe (X=H, F, Cl, and Br)

✍ Scribed by Hsin-Yi Liao; Ming-Der Su; San-Yan Chu


Book ID
108429114
Publisher
Elsevier Science
Year
2000
Tongue
English
Weight
250 KB
Volume
261
Category
Article
ISSN
0301-0104

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A density functional theory study of the
✍ Kathryn N. Rankin; Russell J. Boyd πŸ“‚ Article πŸ“… 2001 πŸ› John Wiley and Sons 🌐 English βš– 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 6‐311+G(2df,p) basis set. Although most of the density functional methods predict geometries in reasona