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Core-ionization spectrum of liquid water.
Dey, Sourav; Folkestad, Sarai Dery; Paul, Alexander C; Koch, Henrik; Krylov, Anna I.
Afiliação
  • Dey S; Department of Chemistry, University of Southern California, Los Angeles, CA 90089, USA. krylov@usc.edu.
  • Folkestad SD; Department of Chemistry, University of Southern California, Los Angeles, CA 90089, USA. krylov@usc.edu.
  • Paul AC; Department of Chemistry, Norwegian University of Science and Technology, 7491 Trondheim, Norway.
  • Koch H; Department of Chemistry, Norwegian University of Science and Technology, 7491 Trondheim, Norway.
  • Krylov AI; Department of Chemistry, University of Southern California, Los Angeles, CA 90089, USA. krylov@usc.edu.
Phys Chem Chem Phys ; 26(3): 1845-1859, 2024 Jan 17.
Article em En | MEDLINE | ID: mdl-38174659
ABSTRACT
We present state-of-the-art calculations of the core-ionization spectrum of water. Despite significant progress in procedures developed to mitigate various experimental complications and uncertainties, the experimental determination of ionization energies of solvated species involves several non-trivial steps such as assessing the effect of the surface potential, electrolytes, and finite escape depths of photoelectrons. This provides a motivation to obtain robust theoretical values of the intrinsic bulk ionization energy and the corresponding solvent-induced shift. Here we develop theoretical protocols based on coupled-cluster theory and electrostatic embedding. Our value of the intrinsic solvent-induced shift of the 1sO ionization energy of water is -1.79 eV. The computed absolute position and the width of the 1sO peak in photoelectron spectrum of water are 538.47 eV and 1.44 eV, respectively, agreeing well with the best experimental values.

Texto completo: 1 Bases de dados: MEDLINE Idioma: En Revista: Phys Chem Chem Phys Assunto da revista: BIOFISICA / QUIMICA Ano de publicação: 2024 Tipo de documento: Article País de afiliação: Estados Unidos

Texto completo: 1 Bases de dados: MEDLINE Idioma: En Revista: Phys Chem Chem Phys Assunto da revista: BIOFISICA / QUIMICA Ano de publicação: 2024 Tipo de documento: Article País de afiliação: Estados Unidos