Strength of the benzene-water hydrogen bond
Very large basis set, correlated calculations of the benzene-water complex predict a geometry in which the water molecule sits above the aromatic ring with oxygen pointed away from the benzene center of mass. The purely electronic binding energy, in the complete basis set limit, was found to be {minus}3.9 {+-} 0.2 kcal/mol, or only 20% weaker than the water-water interaction. When zero-point energies are included, the {Delta}E{sub 0}(0 K) values are identical within their estimated uncertainties. Core/valence and higher-order correlation recovery via coupled cluster calculations were found to play a minor role. The present {Delta}E{sub 0}(0 K) value of {minus}2.9 {+-} 0.2 kcal/mol is in good agreement with a recent threshold photoionization experiment that yielded {minus}2.4 {+-} 0.1 kcal/mol.
- Research Organization:
- Pacific Northwest National Lab., Richland, WA (US)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC06-76RL01830
- OSTI ID:
- 20000077
- Journal Information:
- Journal of Physical Chemistry A: Molecules, Spectroscopy, Kinetics, Environment, amp General Theory, Vol. 103, Issue 38; Other Information: PBD: 23 Sep 1999; ISSN 1089-5639
- Country of Publication:
- United States
- Language:
- English
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