%0 Journal Article
%J Journal of Chemical Physics
%D 2011
%T Two-component natural spinors from two-step spin-orbit coupled wave functions
%A Zeng, T.
%A Fedorov, D. G.
%A Schmidt, M. W.
%A Klobukowski, M.
%K BASIS-SETS
%K beryllium atom
%K complex spectra
%K density matrices
%K douglas-kroll transformation
%K heavy-element chemistry
%K many-electron atoms
%K program package
%K relativistic quantum-chemistry
%K theoretical chemistry
%M ISI:000291402700008
%P 214107
%R 10.1063/1.3592780
%U ://000291402700008
%V 134
%X 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]
%Z 774RBTimes Cited:0Cited References Count:96
%8 06/07
%@ 0021-9606