화학공학소재연구정보센터
Journal of Physical Chemistry, Vol.99, No.2, 600-605, 1995
Calculation of Electronic-Spectra of Hydrated Ln(III) Ions Within the Indo/S-CI Approach
We present INDO/S-CI model calculations including a spin-orbit treatment on the electronic absorption spectra of the trivalent lanthanide ions Pr3+, Nd3+, and Tm3+ in aqueous solution. With this molecular orbital based procedure both the experimental transition energies and the relative oscillator strengths of the 4f --> 4f excitations in the 8- and 9-fold coordinated complexes [Ln(H2O)(n)](3+) are well reproduced. The intensities of the transitions are due to the admixture of higher lying configurations into the 4f(n) ground state which is found already at the SCF level.