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An ab initio investigation of the properties of H2:HX hydrogen-bonded complexes

✍ Scribed by Ibon Alkorta; José Elguero; Janet E. Del Bene

Book ID: 108109095
Publisher: Elsevier Science
Year: 2010
Tongue: English
Weight: 365 KB
Volume: 489
Category: Article
ISSN: 0009-2614
DOI: 10.1016/j.cplett.2010.02.079

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## Abstract Structure and properties of complexes (energies and charge transfer) of complexes BrF‐HX (X = F, Cl, Br, I) have been investigated at the MP2/aug‐cc‐pVDZ (aug‐cc‐pVDZ‐pp basis sets for I) level. Two types of geometries (hydrogen‐bonded and halogen‐bonded) are observed. The calculated in