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	Chemical Physics Letters
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

Autres fichiers et liens

Link to publication in Scopus

Contient cette citation

@article{b30813199a454e71ab71d2a8d4ebdb1a,

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.",

author = "Vercauteren, \{D. P.\} and Andr{\'e}, \{J. M.\} and Derouane, \{E. G.\}",

year = "1975",

month = nov,

day = "15",

doi = "10.1016/0009-2614(75)80246-6",

language = "English",

volume = "36",

pages = "322--327",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier",

number = "3",

}

TY - JOUR

T1 - Electron spin density distribution in the CO+, CO2- and O2- radicals as a function of geometry

AU - Vercauteren, D. P.

AU - André, J. M.

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.

UR - https://www.scopus.com/pages/publications/49549148075

U2 - 10.1016/0009-2614(75)80246-6

DO - 10.1016/0009-2614(75)80246-6

M3 - Article

SN - 0009-2614

VL - 36

SP - 322

EP - 327

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 3