AN AB INITIO MOLECULAR ORBITAL STUDY OF LOW LYING ELECTRONIC EXCITED STATES OF FeC
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Date
2000
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Publisher
Ohio State University
Abstract
Spectroscopic constants and energy levels of the ground and low-lying excited states of iron carbide, FeC, have been calculated from potential energy functions obtained by the ab initio MR-SDCI molecular orbital approach. Investigated states are $^{1}\Delta$ and $^{5}\Pi$, both of which are proposed by DF $spectra^{a}$ as a candidate for the new $\Omega = 2$ electronic state observed above the $^{3}\Delta_{2}$ state by $3460 cm^{-1}$. The character of each electronic state has been discussed theoretically. Contrary to the previous tentative assignment to $^{5}\Pi$, the MR-SDCI results predict that the observed $\Omega = 2$ state should be the $^{1}\Delta$ state and be located at $3252 cm^{-1}$ above $^{3}\Delta_{2}$. The spin-orbit coupling constant for $^{3}\Delta$ state has also been calculated.
Description
$^{a}$K. Aiuchi, K. Tsuji and K. Shibuya Chem. Phys. Lett. 309, 229, (1999).
Author Institution: Department of Chemistry, Faculty of Science, Ochanomizu University,; Department of Chemistry, Faculty of Science, National Institute for Advanced Interdisciplinary Research; Department of Chemistry, Graduate School of Science and Engineering, Tokyo Institute of Technology
Author Institution: Department of Chemistry, Faculty of Science, Ochanomizu University,; Department of Chemistry, Faculty of Science, National Institute for Advanced Interdisciplinary Research; Department of Chemistry, Graduate School of Science and Engineering, Tokyo Institute of Technology