ELECTRONIC AND GEOMETRIC STRUCTURES OF THE CHROMIUM CATIONS $CrH^{+}, CrCH_{3}{^{+}}$, $CrCH_{2}^{+}$ AND $CrCH^{+}$
Loading...
Date
1985
Journal Title
Journal ISSN
Volume Title
Publisher
Ohio State University
Abstract
The electronic and geometric structures of the chromium cations $CrH^{+}, CrH_{3}{^{+}}, CrCH_{3}{^{+}}$ and $CrCH^{+}$ have been studied using ab-initio MCSCF and Cl techniques. The calculated Cr-C bond lengths and bond energies (in kcal/mol) are [FIGURE] These data suggest that $CH_{3}.CH_{2}$ and CH form single, double (in the $^{4}B_{1}$ state) and triple bonds respectively with $Cr^{+}$. In addition to comparing these data with the available experimental values we will present a detailed analysis of the role played in the bonding by the $Cr^{+}4s$ and $3d\sigma$ electrons.
Description
Author Institution: Department of Chemistry, Michigan State University