Webbläsaren som du använder stöds inte av denna webbplats. Alla versioner av Internet Explorer stöds inte längre, av oss eller Microsoft (läs mer här: * https://www.microsoft.com/en-us/microsoft-365/windows/end-of-ie-support).

Var god och använd en modern webbläsare för att ta del av denna webbplats, som t.ex. nyaste versioner av Edge, Chrome, Firefox eller Safari osv.

Lineshapes in carbon 1s photoelectron spectra of methanol clusters

In English

Författare

  • M Abu-samha
  • KJ Borve
  • LJ Saethre
  • G Ohrwall
  • H Bergersen
  • T Rander
  • O Bjorneholm
  • Maxim Tchaplyguine

Summary, in English

A general protocol for theoretical modeling of inner-shell photoelectron spectra of molecular clusters is presented and applied to C1s spectra of oligomers and medium-sized clusters of methanol. The protocol employs molecular dynamics for obtaining cluster geometries and a polarizable force field for computing site-specific chemical shifts in ionization energy and linewidth. Comparisons to spectra computed from first-principle theories are used to establish the accuracy of the proposed force field approach. The model is used to analyze the C1s photoelectron spectrum of medium-sized clusters in terms of surface and bulk contributions. By treating the surface-to-bulk ratio as an adjustable parameter, satisfactory fits are obtained to experimental C1s spectra of a beam of methanol clusters.

Publiceringsår

2006

Språk

Engelska

Sidor

2473-2482

Publikation/Tidskrift/Serie

Physical Chemistry Chemical Physics

Volym

8

Issue

21

Dokumenttyp

Artikel i tidskrift

Förlag

Royal Society of Chemistry

Ämne

  • Physical Sciences
  • Natural Sciences

Status

Published

ISBN/ISSN/Övrigt

  • ISSN: 1463-9084