Theoretical study on the circular dichroism in core and valence photoelectron angular distributions of camphor enantiomers

J Chem Phys. 2006 Jan 14;124(2):024326. doi: 10.1063/1.2150438.

Abstract

In the present work the photoelectron circular dichroism of camphor has been theoretically studied using B-spline and continuum multiple scattering-Xalpha methods, and comparisons are made with available experimental data. In general, rather large dichroism effects have been found for both valence and core (O 1s, C 1s) photoionizations. The agreement between the two calculations reported here and previous experimental measurements for core C 1s data is essentially quantitative. For valence ionization satisfactory agreement between theory and experiment has been obtained and the discrepancies have been attributed to both exchange-correlation potential limitations and the absence of response effects in the adopted formalism. The calculations predict, moreover, important features in the cross-section profiles, which have been discussed in terms of dipole-prepared continuum orbitals.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Camphor / chemistry*
  • Carbon / chemistry
  • Chemistry, Physical / methods*
  • Circular Dichroism
  • Electrons
  • Ions
  • Kinetics
  • Models, Chemical
  • Models, Statistical
  • Models, Theoretical
  • Oxygen / chemistry
  • Scattering, Radiation
  • Software
  • Stereoisomerism

Substances

  • Ions
  • Carbon
  • Camphor
  • Oxygen