title: Theoretical study on the circular dichroism in core and valence photoelectron angular distributions of camphor enantiomers.
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.
authors.affiliation: Dipartimento di Scienze Chimiche, Università di Trieste, Via Licio Giorgieri 1, I-34127 Trieste, Italy. stener@univ.trieste.it
authors.forename: M
authors.initials: M
authors.lastname: Stener
authors.forename: D
authors.initials: D
authors.lastname: Di Tommaso
authors.forename: G
authors.initials: G
authors.lastname: Fronzoni
authors.forename: P
authors.initials: P
authors.lastname: Decleva
authors.forename: I
authors.initials: I
authors.lastname: Powis
mesh_terms: D002164:Camphor / Q000737:chemistry*; D002244:Carbon / Q000737:chemistry; D002627:Chemistry, Physical / Q000379:methods*; D002942:Circular Dichroism; D004583:Electrons; D007477:Ions; D007700:Kinetics; D008956:Models, Chemical; D015233:Models, Statistical; D008962:Models, Theoretical; D010100:Oxygen / Q000737:chemistry; D012542:Scattering, Radiation; D012984:Software; D013237:Stereoisomerism
chemical_list: D007477:Ions; D002244:Carbon; D002164:Camphor; D010100:Oxygen