CCL:DFT for hydrogen bond
- From: "Jens Spanget-Larsen" <jsl (+ at +)
virgil.ruc.dk>
- Organization: Roskilde Universitetscenter
- Subject: CCL:DFT for hydrogen bond
- Date: Thu, 8 Feb 2001 13:39:34 +0100
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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