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

Unit of theoretical and structural physico-chemistry

Research output: Contribution to journal › Article › peer-review

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. © 1975.

Original language	English
Pages (from-to)	322-327
Number of pages	6
Journal	Chem. Phys. Lett.
Volume	36
Issue number	3
DOIs	https://doi.org/10.1016/0009-2614(75)80246-6
Publication status	Published - 15 Nov 1975

Access to Document

10.1016/0009-2614(75)80246-6

Cite this

@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 = "Chem. Phys. Lett.",

issn = "1873-4448",

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 - http://www.scopus.com/inward/record.url?scp=49549148075&partnerID=8YFLogxK

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

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

M3 - Article

SN - 1873-4448

VL - 36

SP - 322

EP - 327

JO - Chem. Phys. Lett.

JF - Chem. Phys. Lett.

IS - 3

ER -

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

Abstract

Access to Document

Other files and links

Fingerprint

Cite this