THE CALCULATION OF THE ZERO FIELD SPLITTING PARAMETERS IN CARBENES
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Date
1971
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Ohio State University
Abstract
Using ab-initio methods we have studied as a function of angle the spin dipole-spin dipole contribution to the zero field splitting parameters D and E for the $^{3}B_{1}$ state of $CH_{2}$ and $CF_{2}$ and the $^{3}$A^{\prime\prime} state of HCF. We find the decrease in D upon going from $CH_{2}$ to CHF to be $0.026 cm^{-1}$ while going from CHF to $CF_{2}$ we obtain $0.023 cm^{-1}$. In addition we find a good correlation between E and the number of s electrons in the in-plane ($\sigma$) density and a reasonable correlation between E/D and the percent s character in this same density.
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Author Institution: Department of Chemistry, Michigan State University