The M6S8L6 clusters: an example in cluster and condensed phase chemistry

Resultado de la investigación: Article

14 Citas (Scopus)

Resumen

Dirac molecular orbital calculations (DSW-Xα) on the octahedral molecular cluster models M6S8L6 (MMo, W; and L=two-electron ligand σ donor) have been carried out. The calculated cluster valence density of states, valence bandwidth and calculated formal charge on each Mo atom, and calculated outer core spin-orbit parameters of the metal and S-facial atoms are in good accord with resolved XPS and UPS data of the molecular clusters Mo6S8(PEt3)6, W6S8(PEt3)6, and of the solid AMo6S8 (APb, Sn) superconducting ternary phases.

Idioma originalEnglish
Páginas (desde-hasta)547-553
Número de páginas7
PublicaciónChemical Physics Letters
Volumen213
N.º5-6
DOI
EstadoPublished - 15 oct 1993

Huella dactilar

molecular clusters
chemistry
valence
Orbital calculations
Atoms
Molecular orbitals
atoms
molecular orbitals
Orbits
X ray photoelectron spectroscopy
Metals
Ligands
bandwidth
orbits
Bandwidth
ligands
Electrons
metals
electrons

ASJC Scopus subject areas

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

Citar esto

@article{397defe0d92149768de2adcd07ff621e,
title = "The M6S8L6 clusters: an example in cluster and condensed phase chemistry",
abstract = "Dirac molecular orbital calculations (DSW-Xα) on the octahedral molecular cluster models M6S8L6 (MMo, W; and L=two-electron ligand σ donor) have been carried out. The calculated cluster valence density of states, valence bandwidth and calculated formal charge on each Mo atom, and calculated outer core spin-orbit parameters of the metal and S-facial atoms are in good accord with resolved XPS and UPS data of the molecular clusters Mo6S8(PEt3)6, W6S8(PEt3)6, and of the solid AMo6S8 (APb, Sn) superconducting ternary phases.",
author = "Ramiro Arratia-P{\'e}rez",
year = "1993",
month = "10",
day = "15",
doi = "10.1016/0009-2614(93)89158-E",
language = "English",
volume = "213",
pages = "547--553",
journal = "Chemical Physics Letters",
issn = "0009-2614",
publisher = "Elsevier",
number = "5-6",

}

The M6S8L6 clusters : an example in cluster and condensed phase chemistry. / Arratia-Pérez, Ramiro.

En: Chemical Physics Letters, Vol. 213, N.º 5-6, 15.10.1993, p. 547-553.

Resultado de la investigación: Article

TY - JOUR

T1 - The M6S8L6 clusters

T2 - an example in cluster and condensed phase chemistry

AU - Arratia-Pérez, Ramiro

PY - 1993/10/15

Y1 - 1993/10/15

N2 - Dirac molecular orbital calculations (DSW-Xα) on the octahedral molecular cluster models M6S8L6 (MMo, W; and L=two-electron ligand σ donor) have been carried out. The calculated cluster valence density of states, valence bandwidth and calculated formal charge on each Mo atom, and calculated outer core spin-orbit parameters of the metal and S-facial atoms are in good accord with resolved XPS and UPS data of the molecular clusters Mo6S8(PEt3)6, W6S8(PEt3)6, and of the solid AMo6S8 (APb, Sn) superconducting ternary phases.

AB - Dirac molecular orbital calculations (DSW-Xα) on the octahedral molecular cluster models M6S8L6 (MMo, W; and L=two-electron ligand σ donor) have been carried out. The calculated cluster valence density of states, valence bandwidth and calculated formal charge on each Mo atom, and calculated outer core spin-orbit parameters of the metal and S-facial atoms are in good accord with resolved XPS and UPS data of the molecular clusters Mo6S8(PEt3)6, W6S8(PEt3)6, and of the solid AMo6S8 (APb, Sn) superconducting ternary phases.

UR - http://www.scopus.com/inward/record.url?scp=0000673567&partnerID=8YFLogxK

U2 - 10.1016/0009-2614(93)89158-E

DO - 10.1016/0009-2614(93)89158-E

M3 - Article

AN - SCOPUS:0000673567

VL - 213

SP - 547

EP - 553

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

IS - 5-6

ER -