ИСТИНА

An investigation into the long-range behavior of intramolecular interaction matrix elements (IIMEs) is presented, focusing on the transition-dipole moment (TDM) [1], spin orbit coupling (SOC)[2], and, in particular, the L-coupling (LC) matrix elements. The IIME functions are evaluated using spin-averaged wavefunctions corresponding to pure Hund’s coupling case (a) by means of effective core pseudopotentials. The electronic correlation is accounted for by applying the multi-reference configuration interaction (MRCI) method to only two valence electrons for all considered molecules and core-polarization potentials are used to take the core–valence effect into account. Additionally, the experimental and theoretical data were compared, where available.