Spin-orbit effects and reactivity on the ground state

Spin-orbit effects and reactivity on the ground state 

This chapter is devoted to pseudopotential calculations of molecular excited states, however, some words should be said about spin-orbit effects on the groimd state when dealing with the reactivity of open-shell systems. Even though, the reactivity of transition metal compounds has been extensively studied (see for example Ref [115]), spin-orbit effects are quite rarely taken into accoimt. This can be imderstood from the fact that in all the considered reactions, such as for example inert bond activation through the classical oxidative addition-reductive elimination mechanism, both the reactants and the products are closed-shell systems. In this case, spin-orbit contributions on the 

Combining both steps, the reduction fi om oxidation state (VI) to oxidation state (IV) reads 

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