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Half or full core h...
Half or full core hole in density functional theory X-ray absorption spectrum calculations of water?
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- Cavalleri, M. (författare)
- Stockholms universitet,Fysikum
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- Nordlund, D. (författare)
- Stockholms universitet,Fysikum
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- Odelius, M. (författare)
- Stockholms universitet,Fysikum
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- Nilsson, A. (författare)
- Stockholms universitet,Fysikum
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- Pettersson, L.G.M. (författare)
- Stockholms universitet,Fysikum
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(creator_code:org_t)
- Royal Society of Chemistry (RSC), 2005
- 2005
- Engelska.
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Ingår i: Physical Chemistry, Chemical Physics - PCCP. - : Royal Society of Chemistry (RSC). - 1463-9076 .- 1463-9084. ; 7:15, s. 2854-2858
- Relaterad länk:
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http://arxiv.org/pdf...
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- We analyze the performance of two different core-hole potentials in the theoretical modeling of XAS of ice, liquid and gas phase water; the use of a full core-hole (FCH) in the calculations, as suggested by Hetenyi et al. [B. Hetenyi, F. De Angelis, P. Giamozzi and R. Car, J. Chem. Phys., 2004, 120(18), 8632], gives poor agreement with experiment in terms of intensity distribution as well as transition energies, while the half core hole (HCH) potential, in the case of water, provides a better compromise between initial and final state effects, leading to good agreement with the experimental data.
Nyckelord
- NATURAL SCIENCES
- NATURVETENSKAP
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