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Density Functional Theory for Calculating the OH Stretching Frequency of Water Molecules

대한화학회지 2016년 60권 6호 p.410 ~ 414
 ( Jeon Ki-Young ) - Chungbuk National University Department of Chemistry

 ( Yang Min-O ) - Chungbuk National University Department of Chemistry

Abstract


The anharmonic frequency of a local OH stretching mode of a water monomer and dimer was calculated using various levels of density functional theory. The quantum chemical potential energy curves as a function of the OH bond distance were calculated, and they were fitted with the Morse potential function to analytically obtain the fundamental transition frequency. By comparing those values with the frequencies similarly calculated using an ab initio quantum chemical method, the coupled cluster theory including both single and double excitations with the perturbative inclusion of triple excitation in the complete basis limit, the accuracy of various density functional methods in the calculation of anharmonic vibration frequency of water molecules was assessed. For a water monomer, X3LYP and B3LYP methods give the best accuracy, whereas for a water dimer, B972, LCBLYP, ωB97X, ωB97 methods show the best performance.

키워드

Anharmonic frequency; Water molecule; OH bond
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