Summary: H-bonding energy calculation using DFT
Dear CCLers,
Thanks Wolfgang Roth, Andrew T Pudzianowski, David Power, Marc Walter
and Jim Kress for their response. Thank you very much.
My previous question is:
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Recently, we are calculating the dissociation process of H-bonded complexes. We
would like to know the major concerns on the H-bonded complexes using the DFT
method. Any recommentation on the literature article is greatly appreciated.
Thank you very much.
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I summarizes all the responses as follows,
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>From Wolfgang Roth (Wolfgang.Roth1 : at : epost.de)
Literature: A.J. Stone: The Theory of Intermolecular Forces, Clarendon
Press Oxford 1996
If you speak of DFT I assume you mean the Kohn-Sham approach incroporated
in most common ab initio programs. This ansatz is base on non-interacting
ONE-electron (Kohn-Sham)orbitals. According to the Ref. above you cannot
get any dispersion energy from that!
>From Andrew T Pudzianowski (andrew.pudzianowski : at : bms.com)
I published the following paper a few years ago: A. T. Pudzianowski, "A
Systematic Appraisal of Density Functional Methodologies for Hydrogen Bonding in
Binary Ionic Complexes," J. Phys. Chem. 100, 4781-4789 (1996). It compares
DFT methods for strong H-bonded complexes, but it does review the more general
DFT
literature up to 1996 and provides a few contemporary references. It may be
helpful to you.
>From David Power (tdp0006 : at : unt.edu)
Steven Kass wrote a very nice paper testing almost all of the DFT
methods regarding their accuracy in calculating proton affinities.
Merril, G.N.; Kass, S.R.; J. Phys. Chem. 1996, 100, 17465-17471.
>From Marc Walter(mwalter : at : student.uni-kl.de)
- Kumar et al., Low barrier hydrogen bonds: Ab initio and DFT
Investigations, J. Comp. Chem. 1998, 19, 1345-1352.
- C. Tuma et al., Predicting the binding energies of H-Bonded complexes: A
comparative DFT study, Phys. Chem. Chem. Phys. (PCCP) 1999, 1, 3939-
3947.
-Novoa & Soso, Evaluation of the Density Functional Approximation on the
Computation of H-Bond Interactions, J. Phys. Chem. 1995, 99, 15837-
15845.
>From Jim Kress (kresslists : at : kressworks.com)
http://www.kressworks.com/Research/Quantum_Chemistry/Potential_Energy_Surfac
es/water_dimer/water_dimer_results.html
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Best Regards,
Kurtz Chiu
Dept. of Chemistry,
The Cinese University of Hong Kong