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Cavity molecular dynamics simulations of liquid water under vibrational ultrastrong coupling.
Li, Tao E; Subotnik, Joseph E; Nitzan, Abraham.
Afiliação
  • Li TE; Department of Chemistry, University of Pennsylvania, Philadelphia, PA 19104.
  • Subotnik JE; Department of Chemistry, University of Pennsylvania, Philadelphia, PA 19104.
  • Nitzan A; Department of Chemistry, University of Pennsylvania, Philadelphia, PA 19104; anitzan@sas.upenn.edu.
Proc Natl Acad Sci U S A ; 117(31): 18324-18331, 2020 08 04.
Artigo em Inglês | MEDLINE | ID: mdl-32680967
ABSTRACT
We simulate vibrational strong coupling (VSC) and vibrational ultrastrong coupling (V-USC) for liquid water with classical molecular dynamics simulations. When the cavity modes are resonantly coupled to the O-H stretch mode of liquid water, the infrared spectrum shows asymmetric Rabi splitting. The lower polariton (LP) may be suppressed or enhanced relative to the upper polariton (UP) depending on the frequency of the cavity mode. Moreover, although the static properties and the translational diffusion of water are not changed under VSC or V-USC, we do find the modification of the orientational autocorrelation function of H2O molecules especially under V-USC, which could play a role in ground-state chemistry.

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Texto completo: Disponível Coleções: Bases de dados internacionais Base de dados: MEDLINE Idioma: Inglês Revista: Proc Natl Acad Sci U S A Ano de publicação: 2020 Tipo de documento: Artigo