Abstract
Iliaš et al. analyzed the spectroscopic properties of PbO and PbO−, incorporating relativistic effects at several levels: spin-free, two-component infinite-order Douglas–Kroll–Hess, four-component Dirac–Coulomb, and the restricted active space state interaction spin-orbit.Proper treatment of basis set effects, electron correlation, and relativistic effects including the spin–orbit coupling are necessary for accurate calculation of the spectroscopic properties of the lead oxide, its anion, and the electron affinity of the PbO.In this paper, the culture of quantum chemistry and life in Denmark are also briefly touched upon.
