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Different structure...
Different structures give similar vibrational spectra : The case of OH- in aqueous solution
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- Mitev, Pavlin D. (author)
- Uppsala universitet,KTH,Teoretisk kemi och biologi,Strukturkemi
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Bopp, Philippe A. (author)
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Petreska, Jasmina (author)
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Coutinho, Kaline (author)
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- Ågren, Hans (author)
- KTH,Teoretisk kemi och biologi
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Pejov, Ljupco (author)
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- Hermansson, Kersti (author)
- Uppsala universitet,KTH,Teoretisk kemi och biologi,Strukturkemi
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(creator_code:org_t)
- AIP Publishing, 2013
- 2013
- English.
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In: Journal of Chemical Physics. - : AIP Publishing. - 0021-9606 .- 1089-7690. ; 138:6, s. 064503-
- Related links:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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https://urn.kb.se/re...
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Abstract
Subject headings
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- We have calculated the anharmonic OH-(aq) vibrational spectrum in aqueous solution with a "classical Monte Carlo simulation + QM/MM + vibrational" sequential approach. A new interaction model was used in the Monte Carlo simulations: a modified version of the charged-ring hydroxide-water model from the literature. This spectrum is compared with experiment and with a spectrum based on CPMD-generated structures, and the hydration structures and H-bonding for the two models are compared. We find that: (i) the solvent-induced frequency shift as well as the absolute OH- frequency are in good agreement with experiment using the two models; (ii) the Raman and IR bands are very similar, in agreement with experiment; (iii) the hydration structure and H-bonding around the ion are very different with the two ion-water interaction models (charged-ring and CPMD); (iv) a cancellation effect between different regions of the hydration shell makes the total spectra similar for the two interaction models, although their hydration structures are different; (v) the net OH- frequency shift is a blueshift of about + 80 cm(-1) with respect to frequency of the gas-phase ion.
Subject headings
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
- NATURVETENSKAP -- Fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences (hsv//eng)
Keyword
- Quantum-Mechanics
- Basic Solutions
- Hydroxide Ion
- Ab-Initio
- Water
- Dynamics
- Density
Publication and Content Type
- ref (subject category)
- art (subject category)
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