### Resumen

The inclusion of relativistic effects always brings to the scientific community great and stimulating surprises. To consider the spin-orbit term, which accounts for the interaction between the spatial and spin coordinates, requires the use of double point groups of symmetry in order to solve the Dirac equation or the two component approximation to it, leading to total angular momenta (j) functions, atomic or molecular spinors, instead of pure orbital angular momenta (ℓ), atomic or molecular orbitals. Large and small components, derived from the Dirac treatment, depict wavefunctions corresponding to fermions, electrons, which are described for the first time for a superatom case. In addition, their behavior is revisited in order to clarify the effects of the inclusion of the spin-orbit coupling into the electronic structure calculations, which can be extended to other superatoms, clusters, molecules and atoms.

Idioma original | English |
---|---|

Páginas (desde-hasta) | 1408-1411 |

Número de páginas | 4 |

Publicación | Physical Chemistry Chemical Physics |

Volumen | 14 |

N.º | 4 |

DOI | |

Estado | Published - 28 ene 2012 |

### Huella dactilar

### ASJC Scopus subject areas

- Physical and Theoretical Chemistry
- Physics and Astronomy(all)

### Citar esto

*Physical Chemistry Chemical Physics*,

*14*(4), 1408-1411. https://doi.org/10.1039/c1cp22420d

}

*Physical Chemistry Chemical Physics*, vol. 14, n.º 4, pp. 1408-1411. https://doi.org/10.1039/c1cp22420d

**Spin-orbit effects on a gold-based superatom : A relativistic Jellium model.** / Muñoz-Castro, Alvaro; Arratia-Perez, Ramiro.

Resultado de la investigación: Article

TY - JOUR

T1 - Spin-orbit effects on a gold-based superatom

T2 - A relativistic Jellium model

AU - Muñoz-Castro, Alvaro

AU - Arratia-Perez, Ramiro

PY - 2012/1/28

Y1 - 2012/1/28

N2 - The inclusion of relativistic effects always brings to the scientific community great and stimulating surprises. To consider the spin-orbit term, which accounts for the interaction between the spatial and spin coordinates, requires the use of double point groups of symmetry in order to solve the Dirac equation or the two component approximation to it, leading to total angular momenta (j) functions, atomic or molecular spinors, instead of pure orbital angular momenta (ℓ), atomic or molecular orbitals. Large and small components, derived from the Dirac treatment, depict wavefunctions corresponding to fermions, electrons, which are described for the first time for a superatom case. In addition, their behavior is revisited in order to clarify the effects of the inclusion of the spin-orbit coupling into the electronic structure calculations, which can be extended to other superatoms, clusters, molecules and atoms.

AB - The inclusion of relativistic effects always brings to the scientific community great and stimulating surprises. To consider the spin-orbit term, which accounts for the interaction between the spatial and spin coordinates, requires the use of double point groups of symmetry in order to solve the Dirac equation or the two component approximation to it, leading to total angular momenta (j) functions, atomic or molecular spinors, instead of pure orbital angular momenta (ℓ), atomic or molecular orbitals. Large and small components, derived from the Dirac treatment, depict wavefunctions corresponding to fermions, electrons, which are described for the first time for a superatom case. In addition, their behavior is revisited in order to clarify the effects of the inclusion of the spin-orbit coupling into the electronic structure calculations, which can be extended to other superatoms, clusters, molecules and atoms.

UR - http://www.scopus.com/inward/record.url?scp=84555189887&partnerID=8YFLogxK

U2 - 10.1039/c1cp22420d

DO - 10.1039/c1cp22420d

M3 - Article

C2 - 22158782

AN - SCOPUS:84555189887

VL - 14

SP - 1408

EP - 1411

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

SN - 1463-9076

IS - 4

ER -