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The water-benzene interaction: Insight from electronic structure theories Jie Ma,1,2,3
 

Summary: The water-benzene interaction: Insight from electronic structure theories
Jie Ma,1,2,3
Dario Alfè,2,4,5
Angelos Michaelides,2,3,a
and Enge Wang1
1
Institute of Physics, Chinese Academy of Sciences, P.O. Box 603, Beijing 100190, China
2
London Centre for Nanotechnology, University College London, London WC1E 6BT, United Kingdom
3
Department of Chemistry, University College London, London WC1E 6BT, United Kingdom
4
Department of Physics and Astronomy, University College London, London WC1E 6BT, United Kingdom
5
Department of Earth Sciences, University College London, London WC1E 6BT, United Kingdom
Received 31 January 2009; accepted 10 March 2009; published online 16 April 2009
Weak noncovalent interactions such as van der Waals and hydrogen bonding are ubiquitous in
nature, yet their accurate description with electronic structure theories is challenging. Here we
assess the ability of a variety of theories to describe a water-benzene binding energy curve.
Specifically, we test Hartree­Fock, second-order Møller­Plesset perturbation theory, coupled

  

Source: Alfè, Dario - Departments of Earth Sciences & Physics and Astronomy, University College London

 

Collections: Physics; Geosciences