Geometrical and electronic structure of the molybdenum and tungsten halides MX3 and MX4 (M = Mo, W; X = F, Cl): Jahn-Teller effect and spin-orbit coupling
文摘
The ground and low-lying electronic states of MX3 and MX4 (M=Mo, W; X=F, Cl) molecules were systematically studied. The influence of spin-orbit coupling on the molecular parameters has been analyzed. The WCl3 complex reveals strong interaction of the spin-orbit states with different multiplicity. The strong Jahn-Teller effect has been discovered in the first excited 1E electronic state of the MX4 (Td) complexes.