CCL:DFT for hydrogen bond



Dear Yubo Fan:
 > I know most of DFT methods are not good to the calculation of Hydrogen
 > Bonding. But a friend of mine told me somebody developed a DFT method
 > that can be used in HB calculations. What is this method?
 >
 > Are there some papers using different methods (DFT methods preferred) to
 > calculate HB and systematically compare them? Any advice is helpful.
 The following paper might be of interest to you:
 J. Spanget-Larsen: "Infrared absorption and Raman scattering of
 (Z)-3-hydroxypropenal. A density functional theoretical study",
 Chemical Physics 240 (1999) 51-61.
 A number of standard DFT procedures (BLYP, BPW91, B3LYP, B3PW91) are applied in
 a study of molecular and vibrational structure of 3-hydroxypropenal
 (malonaldehyd enol), probably the simplest species with an intramolecular O..H-O
 hydrogen-bond.
 Jens >--<
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 JENS SPANGET-LARSEN         Phone: +45 4674 2000 (RUC)
 Department of Chemistry            +45 4674 2710 (direct)
 Roskilde University (RUC)   Fax:   +45 4674 3011
 P.O.Box 260                 E-Mail: JSL (+ at +) virgil.ruc.dk
 DK-4000 Roskilde, Denmark   http://virgil.ruc.dk/~jsl/
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