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MRSD-CI STUDIES OF THE LOW LYING $^{2}\Delta, ^{2}\Sigma$ AND $^{2}\Sigma$ STATES OF TIN AND VC.

Please use this identifier to cite or link to this item: http://hdl.handle.net/1811/13135

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Title: MRSD-CI STUDIES OF THE LOW LYING $^{2}\Delta, ^{2}\Sigma$ AND $^{2}\Sigma$ STATES OF TIN AND VC.
Creators: Mattar, Saba M.
Issue Date: 1994
Abstract: The lowest $^{2}\Delta, \ {^{2}}\Sigma^{+}$ and ${^{2}}\Pi$ states of VC are investigated using {ab initio} multireference single find double excitation configuration interaction (MRSD-CI)-The dominant electronic configuration for the $X^{2} \Delta$ gound state, the $A^{2}\Sigma^{+}$ and $A^{2}\Pi$ states are $8 \sigma^{2} 3\pi^{2}_{x} \ 3\pi^{2}_{y} \ 1 \delta _{xy} {^\dag}\ ,9\sigma{^\dag}\ 3\pi_{x}^{2} \ 3\pi_{y}^{2}$ and $9\sigma{2} \ 3\pi_{x}^{2} \ 3\pi_{y}^{1}$ respectively. The $A \ {^{2}}\Sigma^{+} \leftarrow X^{2}\Delta$ transition is predicted to occur around $9056 cm^{-1}$ while the $A \ {^{,2}}\Pi^{+} \leftarrow X^{2}\Delta$ is estimated to lie around $16000 cm^{-1}$. The spectroscopic parameters, $R_{e},\omega_{e},\omega_{e}X_{e}, B_{e}, \alpha_{e}, \mu_{e}, d \mu/dr|_{e}$ and the hyperfine coupling constants ($b_{1} b_{F}$ and c) are also computed for these three states. These are compared with the preliminary experimental results Morese et al. Similar extensive MRSD-CI calculations yield hyperfine coupling constants for isoelectronic TiN molecule that are in good agreement with the experimental results of stiemle {et al}.
URI: http://hdl.handle.net/1811/13135
Other Identifiers: 1994-RC-07
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