COMPUTATIONAL MOLECULAR SPECTROSCOPY OF FeCO IN THE $\tilde{X}\,^{3}\Sigma^{-}$ AND $1\,^{5}\Sigma^{-}$ ELECTRONIC STATES
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Date
2008
Journal Title
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Volume Title
Publisher
Ohio State University
Abstract
FeCO is a molecule of astrophysical interest. It also served as a bench mark molecule for testing basis sets and \textit{ab initio} calculation methods.} \textbf{106}, 314, (2001). }$^,$} \textbf{104}, 146, (2000).} We have previously reported molecular constants and relative energies of $\tilde{X}\,^{3}\Sigma^{-}$ and $1\,^{5}\Sigma^{-}$ states of FeCO, based on the two-dimensional \textit{ab initio} potential energy surfaces (PESs) determined at the MR-SDCI+$Q$+$E_{\rm rel}$/[Roos ANO (Fe, C, O)] and MR-ACPF+$E_{\rm rel}$/[Roos ANO (Fe, C, O)] levels of theory.}, 57th OSU International Symposium on Molecular Spectroscopy, RF11, 2002.} We will report here molecular properties derived from the three-dimensional PESs calculated at the level of MR-SDCI+$Q$+$E_{\rm rel}$/[Roos ANO (Fe, C, O)]. Calculated bond lengths $r_e$(Fe--C), $r_e$(C--O), and dipole moment (with experimental $r_{s}$ bond lengths}, 2118 (1997).} in parentheses) are 1.722 (1.7270) {\AA}, 1.160 (1.1586) {\AA}, and 3.20 D for the $\tilde{X}\,^{3}\Sigma^{-}$ state, and 1.844 {\AA}, 1.153 {\AA}, and 0.29 D for the $1\,^{5}\Sigma^{-}$ state, respectively. The relative energy of $1\,^{5}\Sigma^{-}$ has been calculated to be 1.27 kcal~mol$^{-1}$, to be compared with the experimental value of 3.24 kcal~mol$^{-1}$.} \textbf{98}, 7730, (1993).} The general trends in low-spin/high-spin issue reported for CoH,}, \textbf{126}, 144307 (2007).} CoCN,}, \textbf{127}, 014303 (2007).} and NiCN}, (2008), in press.} are also observed for the NiCN $\tilde{X}\,^{3}\Sigma^{-}$ and $1\,^{5}\Sigma^{-}$ state pair.
Description
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Author Institution: Research Institute for Computational Sciences, National; Institute of Advanced Industrial Science and Technology; 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568, Japan; Theoretische Chemie, Bergische Universitat; D-42097 Wuppertal, Germany
Author Institution: Research Institute for Computational Sciences, National; Institute of Advanced Industrial Science and Technology; 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568, Japan; Theoretische Chemie, Bergische Universitat; D-42097 Wuppertal, Germany