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The H2S dimer revis...
The H2S dimer revisited – Insights from wave-function and density functional theory methods. Ab initio molecular dynamics simulations of liquid H2S
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- Lousada, Claudio M. (författare)
- KTH,Materialvetenskap
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- Korzhavyi, Pavel A., 1966- (författare)
- KTH,Materialvetenskap,Institute of Metal Physics, Ural Division RAS, Ekaterinburg, 620219, Russian Federation
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(creator_code:org_t)
- Elsevier, 2020
- 2020
- Engelska.
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Ingår i: Computational and Theoretical Chemistry. - : Elsevier. - 2210-271X .- 2210-2728. ; 1180
- Relaterad länk:
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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 performed an investigation of the hydrogen bonding in H2S dimers in gas-phase using HF, MP2, PBE, PBE0 and BLYP. A series of symmetry operations such as translations and proper and improper rotations were performed to the donor and acceptor molecules, and the energetic dependency of the H-bond as a function of these transformations was obtained. We found that the DFT methods predict a repulsive region around 5 to 6 times more repulsive that that obtained with the wave-function methods. Additionally, we determined the Lennard-Jones potential for the translations and derived a Morse potential for the different rotations and ab initio MD simulations were performed for liquid H2S. We found that remarkably, the length of the H-bonds and height of rotational barriers in liquid H2S are similar to the ones of the dimer. This is because of the weak and highly directional H-bonds in both the liquid and H2S dimer.
Ämnesord
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
Nyckelord
- Ab initio molecular dynamics (MD)
- DFT methods
- Hydrogen bonds
- Lennard-Jones potential
- Morse potential
- Wave-function methods
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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