화학공학소재연구정보센터
Journal of Chemical Physics, Vol.117, No.7, 3248-3255, 2002
Fine theoretical spectroscopy using symmetry adapted cluster-configuration interaction general-R method: Outer- and inner-valence ionization spectra of CS2 and OCS
Fine theoretical spectroscopy has been presented by the SAC-CI (symmetry adapted cluster-configuration interaction) general-R method for the outer- and inner-valence ionization spectra of CS2 and OCS. The SAC-CI general-R method simulated the experimental spectra quite accurately and the detailed assignments of the satellite peaks were given. For CS2, four outer-valence satellites (2)Pi(u) states were calculated, one of which was attributed to the recently observed peak (1'). Numerous (2)Sigma(u)(+) and (2)Sigma(g)(+) satellite peaks were obtained in the inner-valence region and some of them were dominantly described by triple electron processes; the quadruple R-operators were found to be important for describing these states in the general-R method. For OCS, the relative position of the main peaks was correctly reproduced and the higher R-operators were found to be important for the ordering of A and B states. In the energy region of 24-36 eV, continuous spectra of numerous (2)Sigma(+) satellites were obtained, which reproduced the feature of the photoelectron spectrum.