화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.119, No.9, 1683-1688, 2015
Ground and Excited Electronic State Analysis of PrF2+ and PmF2+
The ground state and excited state manifolds are computed for PrF2+ and PmF2+ at the CASSCF (n,8) level of theory where the active space spans the Ln 4f orbitals as well as the F 2p(z) orbital. Dynamical correlation is included using second-order multireference quasidegenerate perturbation theory (MCQDPT2). The spinorbit multiplets for each of the excited states are resolved, and spinorbit coupling constants are computed using the Breit-Pauli spin-orbit operator. Equilibrium geometries for each of the ground and excited states are computed, and the nature of the Ln-F bond is examined. Potential energy curves for the lowest four triplet states and lowest two quintet states are computed for PrF2+, which split into 14 levels upon application of the spin-orbit Hamiltonian. Likewise, the lowest six quintet states are computed for PmF2+ as well as the lowest triplet state and the lowest two septet states. These nine states split into 43 terms upon application of the spin-orbit Hamiltonian.