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

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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 languageEnglish
Pages (from-to)322-327
Number of pages6
JournalChem. Phys. Lett.
Volume36
Issue number3
DOIs
Publication statusPublished - 15 Nov 1975

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