IS THE POTENTIAL MINIMUM AT $R_{e}$?
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Date
1973
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Ohio State University
Abstract
For diatomic molecules $R_{e}$, the equilibrium internuclear distance, is conventionally determined from spectroscopic data by least square fitting the $B_{v}$ values to $$B_{v}=B_{e}-\alpha_{e}(v+1/2)+\gamma_{e}(v+1/2)^{2}\cdots$$ giving $$ R_{e}=(\hbar/4\Pi c \mu B_{e})^{1/2} $$ where $\mu$ is the reduced mass. For some potential curves this does not yield $R_{e}$ as the potential energy minimum. For example in the $A^{1}\Sigma^{+}$ state of LiH the discrepancy is about 0.1 \AA. This problem has been analyzed using an extensive Dunham analysis and model potentials, and corrections are suggested.
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Author Institution: Department of Chemistry, University of Chicago