A computational study of the dihydrogen bonded complexes HBeH ... HArF and HBeH ... HKrF

The Journal of Chemical Physics
Sean A C McDowell

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.

References

Sep 6, 2000·Nature·L KhriachtchevM Rasanen
Nov 17, 2001·Chemical Reviews·R Custelcean, J E Jackson
May 1, 2004·Annual Review of Physical Chemistry·R B Gerber

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Citations

Aug 21, 2008·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Qing-Zhong LiJian-Bo Cheng
Apr 4, 2009·The Journal of Physical Chemistry. a·Jianbo ChengBaoan Gong

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