title: Natural Spinors Reveal How the Spin-Orbit Coupling Affects the Jahn-Teller Distortions in the Hexafluorotungstate(V) Anion.
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.
authors.affiliation: Department of Chemistry, University of Alberta, Edmonton, AB T6G 2G2, Canada.
authors.forename: Tao
authors.initials: T
authors.lastname: Zeng
authors.affiliation: NRI, National Institute of Advanced Industrial Science and Technology (AIST), Central 2, Umezono 1-1-1, Tsukuba, 305-8568, Japan.
authors.forename: Dmitri G
authors.initials: DG
authors.lastname: Fedorov
authors.affiliation: Department of Chemistry and Ames Laboratory USDOE, Iowa State University, Ames, Iowa 50011, United States.
authors.forename: Michael W
authors.initials: MW
authors.lastname: Schmidt
authors.affiliation: Department of Chemistry, University of Alberta, Edmonton, AB T6G 2G2, Canada.
authors.forename: Mariusz
authors.initials: M
authors.lastname: Klobukowski