Two-component natural spinors from two-step spin-orbit coupled wave functions

TitleTwo-component natural spinors from two-step spin-orbit coupled wave functions
Publication TypeJournal Article
Year of Publication2011
AuthorsZeng T, Fedorov DG, Schmidt MW, Klobukowski M
Journal TitleJournal of Chemical Physics
Date Published06/07
ISBN Number0021-9606
Accession NumberISI:000291402700008
KeywordsBASIS-SETS, beryllium atom, complex spectra, density matrices, douglas-kroll transformation, heavy-element chemistry, many-electron atoms, program package, relativistic quantum-chemistry, theoretical chemistry

We developed an algorithm to obtain the natural orbitals (natural spinors) from the two-step spin-orbit coupled wave functions. These natural spinors are generally complex-valued, mixing two spin components, and they can have similar symmetry properties as the j-j spinors from the one-step spin-orbit coupling calculations, if the reduced density equally averages all the components of a multi-dimensional irreducible representation. Therefore, the natural spinors can serve as an approximation to the j-j spinors and any wave function analysis based on the j-j spinors can also be performed based on them. The comparison between the natural spinors and the j-j spinors of three representative atoms, Tl, At, and Lu, shows their close similarity and demonstrates the ability of the natural spinors to approximate the j-j spinors. (c) 2011 American Institute of Physics. [doi:10.1063/1.3592780]

URL<Go to ISI>://000291402700008
Alternate JournalJ Chem PhysJ Chem Phys