Electron spin density distribution in the CO+, CO2- and O2- radicals as a function of geometry

D. P. Vercauteren; J. M. André; E. G. Derouane

doi:10.1016/0009-2614(75)80246-6

Electron spin density distribution in the CO⁺, CO₂^- and O₂^- radicals as a function of geometry

D. P. Vercauteren, J. M. André, E. G. Derouane

Unite de recherche en chimie physique, theorique et structurale

Résultats de recherche: Contribution à un journal/une revue › Article › Revue par des pairs

Résumé

The standard INDO method has been used to calculate the electron spin density distribution and isotropic Fermi contact hyperfine coupling in the radicals CO⁺, CO₂ ^-, and O₂ ^-. Bond lengths and angle (for CO₂ ^-) have been varied over a reasonable range. Geometrical effects are found to have a relatively small influence on the calculated values which do agree closely with the experimental data. © 1975.

langue originale	Anglais
Pages (de - à)	322-327
Nombre de pages	6
journal	Chem. Phys. Lett.
Volume	36
Numéro de publication	3
Les DOIs	https://doi.org/10.1016/0009-2614(75)80246-6
Etat de la publication	Publié - 15 nov. 1975

Accès au document

10.1016/0009-2614(75)80246-6

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Contient cette citation

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title = "Electron spin density distribution in the CO+, CO2- and O2- radicals as a function of geometry",

abstract = "The standard INDO method has been used to calculate the electron spin density distribution and isotropic Fermi contact hyperfine coupling in the radicals CO+, CO2 -, and O2 -. Bond lengths and angle (for CO2 -) have been varied over a reasonable range. Geometrical effects are found to have a relatively small influence on the calculated values which do agree closely with the experimental data. {\textcopyright} 1975.",

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AU - Derouane, E. G.

PY - 1975/11/15

Y1 - 1975/11/15

N2 - The standard INDO method has been used to calculate the electron spin density distribution and isotropic Fermi contact hyperfine coupling in the radicals CO+, CO2 -, and O2 -. Bond lengths and angle (for CO2 -) have been varied over a reasonable range. Geometrical effects are found to have a relatively small influence on the calculated values which do agree closely with the experimental data. © 1975.

AB - The standard INDO method has been used to calculate the electron spin density distribution and isotropic Fermi contact hyperfine coupling in the radicals CO+, CO2 -, and O2 -. Bond lengths and angle (for CO2 -) have been varied over a reasonable range. Geometrical effects are found to have a relatively small influence on the calculated values which do agree closely with the experimental data. © 1975.

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EP - 327

JO - Chem. Phys. Lett.

JF - Chem. Phys. Lett.

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