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• W2316279106 endingPage "4509" @default.
• W2316279106 startingPage "4495" @default.
• W2316279106 abstract "We present a simulation of the OH stretching band in the gas-phase IR spectra of strongly hydrogen-bonded dimers of phosphinic acid and their deuterated analogs [(R2POOH(D), with R = CH2Cl, CH3], which is based on a model for a centrosymmetric hydrogen-bonded dimer that treats the high-frequency OH stretches harmonically and the low-frequency intermonomer (i.e., O···O) stretches anharmonically. This model takes into account the following effects: anharmonic coupling between the OH and O···O stretching modes; Davydov coupling between the two hydrogen bonds in the dimer; promotion of symmetry-forbidden OH stretching transitions; Fermi resonances between the fundamental of the OH stretches and the overtones of the in- and out-of-plane bending modes involving the OH groups; direct relaxation of the OH stretches; and indirect relaxation of the OH stretches via the O···O stretches. Using a set of physically sound parameters as input into this model, we have captured the main features in the experimental OH(D) bands of these dimers. The effects of key parameters on the spectra are also elucidated. By increasing the number and strength of the Fermi resonances and by promoting symmetry-forbidden OH stretching transitions in our simulations, we directly see the emergence of the ABC structure, which is a characteristic feature in the spectra of very strongly hydrogen-bonded dimers. However, in the case of the deuterated dimers, which do not exhibit the ABC structure, the Fermi resonances are found to be much weaker. The results of this model therefore shed light on the origin of the ABC structure in the IR spectra of strongly hydrogen-bonded dimers, which has been a subject of debate for decades." @default.
• W2316279106 created "2016-06-24" @default.
• W2316279106 creator A5034201920 @default.
• W2316279106 creator A5060232001 @default.
• W2316279106 creator A5078860175 @default.
• W2316279106 date "2012-04-26" @default.
• W2316279106 modified "2023-10-10" @default.
• W2316279106 title "Explaining the Structure of the OH Stretching Band in the IR Spectra of Strongly Hydrogen-Bonded Dimers of Phosphinic Acid and Their Deuterated Analogs in the Gas Phase: A Computational Study" @default.
• W2316279106 cites W115590359 @default.
• W2316279106 cites W1580113825 @default.
• W2316279106 cites W1623091118 @default.
• W2316279106 cites W1644925253 @default.
• W2316279106 cites W1965225926 @default.
• W2316279106 cites W1966071452 @default.
• W2316279106 cites W1966417274 @default.
• W2316279106 cites W1968133465 @default.
• W2316279106 cites W1969241314 @default.
• W2316279106 cites W1969893127 @default.
• W2316279106 cites W1970961778 @default.
• W2316279106 cites W1971126057 @default.
• W2316279106 cites W1974675037 @default.
• W2316279106 cites W1981854274 @default.
• W2316279106 cites W1982467128 @default.
• W2316279106 cites W1984279651 @default.
• W2316279106 cites W1984909887 @default.
• W2316279106 cites W1992384187 @default.
• W2316279106 cites W1995427918 @default.
• W2316279106 cites W2002195244 @default.
• W2316279106 cites W2003595536 @default.
• W2316279106 cites W2003789971 @default.
• W2316279106 cites W2006988310 @default.
• W2316279106 cites W2010222272 @default.
• W2316279106 cites W2013040051 @default.
• W2316279106 cites W2013436866 @default.
• W2316279106 cites W2017766716 @default.
• W2316279106 cites W2017994170 @default.
• W2316279106 cites W2023197366 @default.
• W2316279106 cites W2023240264 @default.
• W2316279106 cites W2023772029 @default.
• W2316279106 cites W2024021248 @default.
• W2316279106 cites W2025038528 @default.
• W2316279106 cites W2026229358 @default.
• W2316279106 cites W2033969704 @default.
• W2316279106 cites W2035179182 @default.
• W2316279106 cites W2035437471 @default.
• W2316279106 cites W2039025499 @default.
• W2316279106 cites W2048704444 @default.
• W2316279106 cites W2051227287 @default.
• W2316279106 cites W2054091374 @default.
• W2316279106 cites W2059538215 @default.
• W2316279106 cites W2059849302 @default.
• W2316279106 cites W2061376860 @default.
• W2316279106 cites W2065814688 @default.
• W2316279106 cites W2068123364 @default.
• W2316279106 cites W2068470586 @default.
• W2316279106 cites W2069860777 @default.
• W2316279106 cites W2070330902 @default.
• W2316279106 cites W2071705586 @default.
• W2316279106 cites W2072011552 @default.
• W2316279106 cites W2075978612 @default.
• W2316279106 cites W2075985326 @default.
• W2316279106 cites W2078017110 @default.
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• W2316279106 cites W2081168501 @default.
• W2316279106 cites W2081493825 @default.
• W2316279106 cites W2083781006 @default.
• W2316279106 cites W2087322664 @default.
• W2316279106 cites W2093536347 @default.
• W2316279106 cites W2124117907 @default.
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• W2316279106 cites W2140124064 @default.
• W2316279106 cites W2148002900 @default.
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• W2316279106 doi "https://doi.org/10.1021/jp3016084" @default.
• W2316279106 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/22489963" @default.
• W2316279106 hasPublicationYear "2012" @default.
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