Journal of Chemical Physics, Vol.121, No.12, 5728-5732, 2004
A computational study of the dihydrogen bonded complexes HBeH center dot center dot center dot HArF and HBeH center dot center dot center dot HKrF
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. (C) 2004 American Institute of Physics.