A strategy to compute quantum chemical potential energies of inhomogeneous OH bonds in water molecules
2022
Jeon, K.Y. | Yang, M.O.
We suggest an extrapolation method to achieve the complete basis set limits of Hartree–Fock (HF) and electron correlation (EC) energies of water molecules from the energies computed with double- and triple-zeta basis functions. We are particularly interested in HF and EC potential energies for the stretching motion of an OH bond interacting with other water molecules. The EC potential energy was found to be influenced mainly by the nearest neighbor of the bond, hydrogen-bond acceptor, whereas the HF potential energy is also affected by other neighboring molecules around the bond. This finding suggests that the HF theory can be an effective method with accuracy in predicting the inhomogeneous vibrational properties of the OH bonds interacting with other molecules if the EC energy of an isolated molecular pair including its hydrogen-bond partner is supplemented.
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