ROTATION-ELECTRONIC DEPERTURBATION ANALYSIS OF THE $4f6s$ CONFIGURATIONAL STATES OF CeO
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Date
1994
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Ohio State University
Abstract
Rotation-electronic interactions between states of the 4f6s configuration mediated by the operator $-B(R)(\hat{j} \hat{j} + \hat{j} \hat{j})$ have been calculated, We have second-order perturbation theory to account for the effect of heterogeneous interactions on the rotation constants. Eigenvectors from the ligand field theory calculation were used to evaluate the ($e\omega|\hat{j}|e^{\prime} \omega\pm 1$) terms. The comparison of experimentally $determined^{1}$ and calculated rotational constants (in $cm^{-1}$) are presented in the Table: [FIGURE] The calculation was performed with fitted parameters (in $cm^{-1}$) for the 4f6s configuration of $CeO: G_{3}(4f,6s)=B^{2}_{0}(4f,4f) =3356; B^{4}_{0}(4f,4f)=1541; B^{6}_{0}(4f,4f)=127; B_{0}=0.358$. This latter value correspond to $\Gamma_{O}=1.811$ {\AA}.
Description
1. L.A. Kaledin, J.E. McCord, and M. C. Heaven J. Mol. Spectrosc. 158, 58 (1993).
Author Institution: Department of Chemistry, Emory University
Author Institution: Department of Chemistry, Emory University