Assessing Density Functional Theories to Compute the OH Stretching Frequencies of Water Molecules in Condensed Phases

[摘要] We evaluate electron density functional theories for the computation of 0-1 and 1-2 transition energies of localOH stretching motion of water molecules in condensed phases. By examining thirteen density functionals and nine sets ofbasis functions, it was found that the optimal combination that predicts the transition energies highly correlated with those calculated by the coupled cluster theory, CCSD(T), is the hybrid density functional theory developed by Head-Gordon group,ωB97X(D)/6-31+G*.

[学科分类] 化学（综合）

[关键词] Liquid water;Vibration frequency;Density functional theory;Theoretical vibrational Spectroscopy