화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.111, No.37, 9164-9168, 2007
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.