I am curious how, from the perspective of quantum chemistry, the hydrogen bond is modeled. In particular I am interested in using such a model to estimate the amount of energy released per $\ce{H2O}$ molecule, if say two of them approach each other e.g. in case of condensation. Any hint for precise literature would be great!

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    $\begingroup$ I am confused by your question. What do you mean by the amount of energy released per H2O molecule? There are a lot of models you can use. One of the simplest would be to consider a water dimer or perhaps an HF dimer. $\endgroup$ Commented May 20, 2015 at 15:55
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    $\begingroup$ It's modeled as any bond in quantum chemistry. Plenty of references for that. There are however other models that are slightly more parametrized. Are you interested in those? $\endgroup$
    – tschoppi
    Commented May 21, 2015 at 22:48
  • $\begingroup$ Hi! Well I am interested in all sorts of models. If you have references this would be great! $\endgroup$
    – Hamurabi
    Commented May 25, 2015 at 10:28

1 Answer 1


Please go through papers by Prof. Ralf Ludwig. You will certainly gain a lucid understanding of the subject both at experimental end as well as computational end. He advocates use of low frequency vibrational modes such as Far IR along with quantum chemistry for studying hydrogen bonding and allied weak interactions in very simplistic yet the most accurate way.


  • "Hydrogen Bonding in protic ionic liquids: Reminiscent of Water." K. Fumino, A. Wulf, R. Ludwig., Angew. Chem., 2009, 121, 3230-3233. Angew. Chem. Int. Ed., 2009, 48, 3184-3186.
  • "Advancing into Water’s “No Man’s Land”: Two Liquid States?" D. Paschek, R. Ludwig, Angew. Chem., 2014, 126 (44), 11888-1890. Angew. Chem. Int. Ed., 2014, 53 (44), 11699–11701.
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    $\begingroup$ Thank you for adding references. If you have not already done it, you can take the tour to get to know the site. For more specific functions, visit the help center. You can always edit your post to include more contents. I have combined your answers and comments into one. And welcome to Chemistry.se! $\endgroup$ Commented Jul 30, 2015 at 6:12

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