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CH3O Radical Bindin...
CH3O Radical Binding on Hexagonal Water Ice and Amorphous Solid Water
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Sameera, W. M. C. (författare)
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- Senevirathne, Bethmini, 1982 (författare)
- Gothenburg University,Göteborgs universitet,Institutionen för kemi och molekylärbiologi,Department of Chemistry and Molecular Biology
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- Andersson, Stefan, 1973 (författare)
- Gothenburg University,Göteborgs universitet,Institutionen för kemi och molekylärbiologi,Department of Chemistry and Molecular Biology
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Al-Lbadi, M. (författare)
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Hidaka, H. (författare)
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Kouchi, A. (författare)
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- Nyman, Gunnar, 1957 (författare)
- Gothenburg University,Göteborgs universitet,Institutionen för kemi och molekylärbiologi,Department of Chemistry and Molecular Biology
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Watanabe, N. (författare)
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(creator_code:org_t)
- 2020-12-28
- 2021
- Engelska.
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Ingår i: Journal of Physical Chemistry A. - : American Chemical Society (ACS). - 1089-5639 .- 1520-5215. ; 125:1, s. 387-393
- Relaterad länk:
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https://gup.ub.gu.se...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- Binding energies of the CH3O radical on hexagonal water ice (I-h) and amorphous solid water (ASW) were calculated using the ONIOM(QM:MM) method. A range of binding energies is found (0.10-0.50 eV), and the average binding energy is 0.32 eV. The CH3O radical binding on the ASW surfaces is stronger than on the I-h surfaces. The computed binding energies from the ONIOM(wB97X-D/def2-TZVP:AMBER) and wB97X-D/def2-TZVP methods agree quite well. Therefore, the ONIOM(QM:MM) method is expected to give accurate binding energies at a low computational cost. Binding energies from the ONIOM(wB97X-D/def2-TZVP:AMBER) and ONIOM(wB97X-D/def2-TZVP:AMOE-BA09) methods differ noticeably, indicating that the choice of force field matters. According to the energy decomposition analysis, the electrostatic interactions and Pauli repulsions between the CH3O radical and ice play a crucial role in the binding energy. This study gives quantitative insights into the CH3O radical binding on interstellar ices.
Ämnesord
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
Nyckelord
- density-functional theory
- slater-type orbitals
- organic-molecules
- basis-sets
- hydrogen
- chemistry
- energies
- h2co
- Chemistry
- Physics
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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