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

TitleNatural Spinors Reveal How the Spin-Orbit Coupling Affects the Jahn-Teller Distortions in the Hexafluorotungstate(V) Anion
Publication TypeJournal Article
Year of Publication2012
AuthorsZeng T, Fedorov DG, Schmidt MW, Klobukowski M
Journal TitleJournal of Chemical Theory and Computation
Volume8
Pages3061-3071
Date Published09
Type of ArticleArticle
ISBN Number1549-9618
Accession NumberWOS:000308830700011
Keywordsatoms, chemical-vapor-deposition, chemistry, compact, degenerate perturbation-theory, effective potentials, electronic-structure, exponent basis-sets, molecular calculations, systems, tungsten hexafluoride
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.

URL<Go to ISI>://WOS:000308830700011
DOI10.1021/ct300205r
Alternate JournalJ. Chem. Theory Comput.