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

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

Publication Type | Journal Article |

Year of Publication | 2011 |

Authors | Zeng T, Fedorov DG, Schmidt MW, Klobukowski M |

Journal Title | Journal of Chemical Physics |

Volume | 134 |

Pages | 214107 |

Date Published | 06/07 |

ISBN Number | 0021-9606 |

Accession Number | ISI:000291402700008 |

Keywords | BASIS-SETS, beryllium atom, complex spectra, density matrices, douglas-kroll transformation, heavy-element chemistry, many-electron atoms, program package, relativistic quantum-chemistry, theoretical chemistry |

Abstract | 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 |

DOI | 10.1063/1.3592780 |

Alternate Journal | J Chem PhysJ Chem Phys |