### Resumen

An extension of Cohen's nuclear Fukui function is presented in the spin-polarized framework of density-functional theory (SP-DFT). The resulting new nuclear Fukui function indices ΦNα and ΦSα are intended to be the natural descriptors for the responses of the nuclei to changes involving charge transfer at constant multiplicity and also the spin polarization at constant number of electrons. These generalized quantities allow us to gain new insights within a perturbative scheme based on DFT. Calculations of the electronic and nuclear SP-DFT quantities are presented within a Kohn-Sham framework of chemical reactivity for a sample of molecules, including H2 O, H2 CO, and some simple nitrenes (NX) and phosphinidenes (PX), with X=H, Li, F, Cl, OH, SH, N H2, and P H2. Results have been interpreted in terms of chemical bonding in the context of Berlin's theorem, which provides a separation of the molecular space into binding and antibinding regions.

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

Número de artículo | 084104 |

Publicación | Journal of Chemical Physics |

Volumen | 123 |

N.º | 8 |

DOI | |

Estado | Published - 22 ago 2005 |

### Huella dactilar

### ASJC Scopus subject areas

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

### Citar esto

*Journal of Chemical Physics*,

*123*(8), [084104]. https://doi.org/10.1063/1.1996576

}

*Journal of Chemical Physics*, vol. 123, n.º 8, 084104. https://doi.org/10.1063/1.1996576

**Generalized nuclear Fukui functions in the framework of spin-polarized density-functional theory.** / Chamorro, E.; De Proft, F.; Geerlings, P.

Resultado de la investigación: Article

TY - JOUR

T1 - Generalized nuclear Fukui functions in the framework of spin-polarized density-functional theory

AU - Chamorro, E.

AU - De Proft, F.

AU - Geerlings, P.

PY - 2005/8/22

Y1 - 2005/8/22

N2 - An extension of Cohen's nuclear Fukui function is presented in the spin-polarized framework of density-functional theory (SP-DFT). The resulting new nuclear Fukui function indices ΦNα and ΦSα are intended to be the natural descriptors for the responses of the nuclei to changes involving charge transfer at constant multiplicity and also the spin polarization at constant number of electrons. These generalized quantities allow us to gain new insights within a perturbative scheme based on DFT. Calculations of the electronic and nuclear SP-DFT quantities are presented within a Kohn-Sham framework of chemical reactivity for a sample of molecules, including H2 O, H2 CO, and some simple nitrenes (NX) and phosphinidenes (PX), with X=H, Li, F, Cl, OH, SH, N H2, and P H2. Results have been interpreted in terms of chemical bonding in the context of Berlin's theorem, which provides a separation of the molecular space into binding and antibinding regions.

AB - An extension of Cohen's nuclear Fukui function is presented in the spin-polarized framework of density-functional theory (SP-DFT). The resulting new nuclear Fukui function indices ΦNα and ΦSα are intended to be the natural descriptors for the responses of the nuclei to changes involving charge transfer at constant multiplicity and also the spin polarization at constant number of electrons. These generalized quantities allow us to gain new insights within a perturbative scheme based on DFT. Calculations of the electronic and nuclear SP-DFT quantities are presented within a Kohn-Sham framework of chemical reactivity for a sample of molecules, including H2 O, H2 CO, and some simple nitrenes (NX) and phosphinidenes (PX), with X=H, Li, F, Cl, OH, SH, N H2, and P H2. Results have been interpreted in terms of chemical bonding in the context of Berlin's theorem, which provides a separation of the molecular space into binding and antibinding regions.

UR - http://www.scopus.com/inward/record.url?scp=26444534490&partnerID=8YFLogxK

U2 - 10.1063/1.1996576

DO - 10.1063/1.1996576

M3 - Article

AN - SCOPUS:26444534490

VL - 123

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 8

M1 - 084104

ER -