THEORETICAL STUDY OF SOME PROMINENT BAND-SYSTEMS OF THE IODINE MOLECULE ($I_{2}$)
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Date
1977
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Ohio State University
Abstract
Potential curves are calculated for several important states of the $I_{2}$ molecule using pseudo-potential MCSCF techniques. Relativistic effects are taken into account both in defining the core, as well as by allowing configuration-mixing within a given state through L. S. coupling. The ``off-diagonal” elements connecting various non-re1ativistic molecular states are also calculated. Following is a comparison between the calculated and experimental values of the parameters $r_{e}$ (equilibrium separation in Bohrs), $D_{e}$ (dissociation energy in eV) and $\omega_{e}$ (vibrational constant in $cm^{-l}$) for the above states:[FIGURE]
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Author Institution: Chemistry Division, Argonne National Laboratory