Theoretical study on the circular dichroism in core and valence photoelectron angular distributions of camphor enantiomers.
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.
Stener
M
M
Dipartimento di Scienze Chimiche, Università di Trieste, Via Licio Giorgieri 1, I-34127 Trieste, Italy. stener@univ.trieste.it
Di Tommaso
D
D
Fronzoni
G
G
Decleva
P
P
Powis
I
I
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
D007477:Ions; D002244:Carbon; D002164:Camphor; D010100:Oxygen