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Assessing frequency...
Assessing frequency-dependent site polarisabilities in linear response polarisable embedding
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- Nörby, Morten (författare)
- Linköpings universitet,Institutionen för fysik, kemi och biologi,Tekniska fakulteten,University of Southern Denmark, Denmark
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- Vahtras, Olav (författare)
- KTH,Teoretisk kemi och biologi,KTH Royal Institute Technology, Sweden
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- Norman, Patrick, 1968- (författare)
- Linköpings universitet,Teoretisk kemi,Tekniska fakulteten
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- Kongsted, J. (författare)
- University of Southern Denmark, Denmark
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(creator_code:org_t)
- 2016-04-28
- 2017
- Engelska.
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Ingår i: Molecular Physics. - : Taylor & Francis. - 0026-8976 .- 1362-3028. ; 115, s. 39-47
- Relaterad länk:
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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
Ämnesord
Stäng
- In this paper, we discuss the impact of using a frequency-dependent embedding potential in quantum chemical embedding calculations of response properties. We show that the introduction of a frequency-dependent embedding potential leads to further model complications upon solving the central equations defining specific molecular properties. On the other hand, we also show from a numerical point of view that the consequences of using such a frequency-dependent embedding potential is almost negligible. Thus, for the kind of systems and processes studied in this paper the general recommendation is to use frequency-independent embedding potentials since this leads to less complicated model issues. However, larger effects are expected if the absorption bands of the environment are closer to that of the region treated using quantum mechanics.
Ämnesord
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
- NATURVETENSKAP -- Fysik -- Annan fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Other Physics Topics (hsv//eng)
Nyckelord
- distributed polarisabilities
- Frequency-dependent embedding potential
- QM/MM embedding
- response properties
- Quantum theory
- Frequency dependent
- Frequency independent
- Molecular properties
- Polarisabilities
- Quantum chemical
- Systems and process
- Quantum chemistry
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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