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Natural Spinors Reveal How the Spin-Orbit Coupling Affects the Jahn-Teller Distortions in the Hexafluorotungstate(V)
Tao Zeng1, Dmitri G Fedorov2, Michael W Schmidt3
1Department of Chemistry, University of Alberta, Edmonton, AB T6G 2G2, Canada.
Abstract:
We investigate the Jahn-Teller distortions in the hexafluorotungstate(V) anion (WF6(-)) by applying the recently developed concept of natural spinors (spin-orbitals) and show that they are a very powerful tool providing simple and clear pictorial explanation for the spin-orbit effect in determining the structure of the anion. The calculations are performed at the levels of spin-orbit configuration interaction and multiconfigurational quasi-degenerate perturbation theory. The hexafluorotungstate(V) anion represents a very rare example of spin-orbit coupling enhancing the Jahn-Teller distortion, and the natural spinor analysis gives a clear interpretation of this enhancement. Advantages of using the natural spinors are explored and explained in detail in this case study.
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