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KMID : 1059520230670010013
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Journal of the Korean Chemical Society
2023 Volume.67 No. 1 p.13 ~ p.18
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Assessing Density Functional Theories to Compute the OH Stretching Frequencies of Water Molecules in Condensed Phases
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Jeon Ki-Young
Yang Min-O
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Abstract
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We evaluate electron density functional theories for the computation of 0-1 and 1-2 transition energies of local OH stretching motion of water molecules in condensed phases. By examining thirteen density functionals and nine sets of basis functions, it was found that the optimal combination that predicts the transition energies highly correlated with those cal- culated by the coupled cluster theory, CCSD(T), is the hybrid density functional theory developed by Head-Gordon group, ωB97X(D)/6-31+G*
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KEYWORD
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Liquid water, Vibration frequency, Density functional theory, Theoretical vibrational Spectroscopy
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