title: A computational study of the dihydrogen bonded complexes HBeH ... HArF and HBeH ... HKrF.
abstract: We report an ab initio computational study of the properties of two linear dihydrogen-bonded complexes of HBeH with the recently discovered rare gas compounds HArF and HKrF at the MP2(full)/6-311++G(2d,2p) level of theory. The HBeH ... HArF and HBeH ... HKrF complexes were found to have zero-point energy corrected binding energies of 27 and 12 kJ mol(-1), respectively. Large red shifts of the H-Rg vibrational stretching frequency in both complexes were also predicted. The electron density rearrangement of the rare gas compounds on complexation was also examined. We also consider the relative stabilities of D-containing isotopomers of the complexes by comparison of their computed zero-point vibrational energies.
authors.affiliation: Department of Biological and Chemical Sciences, University of the West Indies, Cave Hill Campus, P.O. Box 64, Bridgetown, Barbados.
authors.forename: Sean A C
authors.initials: SA
authors.lastname: McDowell
mesh_terms: D001128:Argon / Q000737:chemistry*; D001608:Beryllium / Q000737:chemistry*; D001665:Binding Sites; D003198:Computer Simulation; D005459:Fluorides / Q000737:chemistry*; D006859:Hydrogen / Q000737:chemistry*; D006860:Hydrogen Bonding; D007726:Krypton / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular
chemical_list: C047729:krypton fluoride; C047730:argon fluoride; D007726:Krypton; D001128:Argon; D006859:Hydrogen; D001608:Beryllium; D005459:Fluorides