dc.creator Harrison, James F. en_US dc.date.accessioned 2006-06-15T13:28:18Z dc.date.available 2006-06-15T13:28:18Z dc.date.issued 1971 en_US dc.identifier 1971-V-6 en_US dc.identifier.uri http://hdl.handle.net/1811/8867 dc.description Author Institution: Department of Chemistry, Michigan State University en_US dc.description.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. en_US dc.format.extent 69080 bytes dc.format.mimetype image/jpeg dc.language.iso English en_US dc.publisher Ohio State University en_US dc.title THE CALCULATION OF THE ZERO FIELD SPLITTING PARAMETERS IN CARBENES en_US dc.type article en_US
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