Natural Spinors Reveal How the Spin-Orbit Coupling Affects the Jahn-Teller Distortions in the Hexafluorotungstate(V) Anion

作者：Zeng Tao; Fedorov Dmitri G; Schmidt Michael W; Klobukowski Mariusz^*

来源：Journal of Chemical Theory and Computation, 2012, 8(9): 3061-3071.

DOI：10.1021/ct300205r

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.

• 出版日期2012-9