PREDICTION OF SPECTRAL PROPERTIES OF NONHYDRIDE DIATOMIC MOLECULES FROM POTENTIAL-ENERGY FUNCTIONS AND FROM OTHER SPECTRAL DATA

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1993

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Ohio State University

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By transforming reported potential-energy functions of internuclear distance of $He_{2}, Ne_{2}, Ar_{2}, Kr_{2}, Xe_{2}$, HeNe, HeAr, HeKr, HeXe, NeAr, NeKr, NeXe, ArKr, ArXe and KrXe in their electronic ground states $X ^{1}\,\Sigma^{+}_{g^{\prime}}, ^{1}\Sigma^{+}, O^{+}_{g}$ or $O^{+}$ into the form $V(z)$, in which $Z=2(R-R_{e})/(R+R_{e})$, we have calculated directly the vibrational and rotational energies of the corresponding bound states for comparison with, or prediction of, experimental data of the same molecules. Because we found a universal relation relating the equilibrium internuclear distance $R_{e}$ and leading coefficient $c_{0}$ in $V(z)$ to the atomic electric dipole polarisabilities, in conjunction with a common set of coefficients, $c_{j}, ^{1}\xi j\xi 10 $ we can confidently predict the vibration-rotational spectral properties of the noble-gas diatomic molecules containing Rn, such as $HeRn, N_{e}Rn \ldots Rn_{2}$, from only a knowledge or estimate of the atomic polarisability of Rn; the predictions are expected to be more accurate for the lower vibrational states than for those near the dissociation limit. By fitting abundant and precise vibration-rotational spectral data of a diatomic molecule, we have been able to determine coefficients of the applicable radial functions that enable us to predict the rotational dependence of the rotational magnetogyric ratio $g_{J}$. The application of this procedure to SiS and other molecules will be discussed.

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Part of this work was done with the collaboration of F. Y.-H. Wang.
Author Institution: Academia Sinica, Institute of Atomic and Molecular Sciences

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