Electronic structure of tungsten hexacarbonyl

Cary Y. Yang; Ramiro Arratia-Perez; Jesus P. Lopez

doi:10.1016/0009-2614(84)85682-1

Electronic structure of tungsten hexacarbonyl

Cary Y. Yang, Ramiro Arratia-Perez, Jesus P. Lopez

Facultad Ciencias Exactas

Resultado de la investigación: Contribución a una revista › Artículo › revisión exhaustiva

16 Citas (Scopus)

Resumen

Dirac-scattered-wave (DSW) calculations have been performed for the W(CO)₆ molecule. Ground state molecule orbitals, ionization energies, and the lowest d → CO π* transitions are reported. The results show that relativistic effects stabilaze the metal-ligand interaction, but they do not seem to add to the qualitative understanding of the valence electronic structure.

Idioma original	Inglés
Páginas (desde-hasta)	112-116
Número de páginas	5
Publicación	Chemical Physics Letters
Volumen	107
N.º	2
DOI	https://doi.org/10.1016/0009-2614(84)85682-1
Estado	Publicada - 25 may. 1984

Áreas temáticas de ASJC Scopus

Física y astronomía (todo)
Química física y teórica

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title = "Electronic structure of tungsten hexacarbonyl",

abstract = "Dirac-scattered-wave (DSW) calculations have been performed for the W(CO)6 molecule. Ground state molecule orbitals, ionization energies, and the lowest d → CO π* transitions are reported. The results show that relativistic effects stabilaze the metal-ligand interaction, but they do not seem to add to the qualitative understanding of the valence electronic structure.",

author = "Yang, {Cary Y.} and Ramiro Arratia-Perez and Lopez, {Jesus P.}",

year = "1984",

month = may,

day = "25",

doi = "10.1016/0009-2614(84)85682-1",

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volume = "107",

pages = "112--116",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier",

number = "2",

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T1 - Electronic structure of tungsten hexacarbonyl

AU - Yang, Cary Y.

AU - Arratia-Perez, Ramiro

AU - Lopez, Jesus P.

PY - 1984/5/25

Y1 - 1984/5/25

N2 - Dirac-scattered-wave (DSW) calculations have been performed for the W(CO)6 molecule. Ground state molecule orbitals, ionization energies, and the lowest d → CO π* transitions are reported. The results show that relativistic effects stabilaze the metal-ligand interaction, but they do not seem to add to the qualitative understanding of the valence electronic structure.

AB - Dirac-scattered-wave (DSW) calculations have been performed for the W(CO)6 molecule. Ground state molecule orbitals, ionization energies, and the lowest d → CO π* transitions are reported. The results show that relativistic effects stabilaze the metal-ligand interaction, but they do not seem to add to the qualitative understanding of the valence electronic structure.

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U2 - 10.1016/0009-2614(84)85682-1

DO - 10.1016/0009-2614(84)85682-1

M3 - Article

AN - SCOPUS:35948992552

VL - 107

SP - 112

EP - 116

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

IS - 2

ER -

Electronic structure of tungsten hexacarbonyl

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