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Computational Study...
Computational Study of the Interactions between Benzene and Crystalline Ice Ih : Ground and Excited States.
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Sharma, Divya (author)
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- Sameera, W M C (author)
- Gothenburg University,Göteborgs universitet,Institutionen för kemi och molekylärbiologi,Department of Chemistry and Molecular Biology
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- Andersson, Stefan (author)
- Gothenburg University,Göteborgs universitet,Institutionen för kemi och molekylärbiologi,Department of Chemistry and Molecular Biology
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- Nyman, Gunnar, 1957 (author)
- Gothenburg University,Göteborgs universitet,Institutionen för kemi och molekylärbiologi,Department of Chemistry and Molecular Biology
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Paterson, Martin J (author)
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(creator_code:org_t)
- 2016-10-27
- 2016
- English.
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In: Chemphyschem : a European journal of chemical physics and physical chemistry. - : Wiley. - 1439-7641. ; 17:24, s. 4079-4089
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Abstract
Subject headings
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- Ground-state geometries of benzene on crystalline ice cluster model surfaces (Ih ) are investigated. It is found that the binding energies of benzene-bound ice complexes are sensitive to the dangling features of the binding sites. We used time-dependent DFT to study the UV spectroscopy of benzene, ice clusters, and benzene-ice complexes, by employing the M06-2X functional. It is observed that the size of the ice cluster and the dangling features have minor effects on the UV spectral characteristics. Benzene-mediated electronic excitations of water towards longer wavelengths (above 170nm) are noted in benzene-bound ice clusters, where the cross-section of photon absorption by water is negligible, in good agreement with recent experimental results (Thrower etal., J. Vac. Sci. Technol. A, 2008, 26, 919-924). The intensities of peaks associated with water excitations in benzene-ice complexes are found to be higher than in isolated ice clusters. The π→π* electronic transition of benzene in benzene-ice complexes undergoes a small redshift compared with the isolated benzene molecule, and this holds for all benzene-bound ice complexes.
Subject headings
- NATURVETENSKAP -- Kemi -- Fysikalisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Physical Chemistry (hsv//eng)
Keyword
- bond energy; density functional calculations; electronic structure; molecular modeling; surface chemistry
Publication and Content Type
- ref (subject category)
- art (subject category)
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