Theoretical calculation of the photodetachment spectra of XAuY- (X, Y = Cl, Br, and I).
The photodetachment spectra of the title molecules have been calculated, taking electron correlation and spin-orbit coupling into account and employing improved relativistic effective core potentials for gold and the halogen atoms. The calculated spectra have been compared with existing experimental spectra. The spin-orbit splitting of several degenerate electronic states has been calculated. The composition of the spin-orbit eigenstates are analyzed in terms of scalar relativistic electronic states. A comparison of the relative position of peaks in the calculated photodetachment spectra of the title molecules has been made.
Mishra
Sabyashachi
S
Department of Chemistry, Technical University of Munich, D-85747, Garching, Germany. sabyashachi.mishra@ch.tum.de