AI Article Synopsis
- The pure rotational spectra of the FeCO radical were studied in its bending and stretching vibrational states using millimeter-wave techniques.
- The study determined key rotational and distortion constants for FeCO, including the bond length for the Fe-C bond and various coupling constants that provide insight into the molecule's behavior in excited states.
- Analysis of the bending vibration state involved the effective spin-orbit interaction constant and parity doubling constants, highlighting the influence of vibronic mixing on the molecule's spectra.
Article Abstract
The pure rotational spectra of the FeCO radical in the ν2 (bending) and ν3 (Fe-C stretching) vibrational states of the ground X̃(3)Σ(-) electronic state were observed in the millimeter-wave region. The equilibrium rotational and centrifugal distortion constants were determined to be Be = 4374.631 (58) MHz and De = 1.1666 (20) kHz together with the spin-spin coupling constant λe = 691.89 (37) GHz and spin-rotation coupling constant γe = - 1079.4 (55) MHz with use of the millimeter-wave results and the ν1 IR data. The equilibrium bond length for Fe-C was derived to be 1.725 Å assuming that for C-O to be 1.159 Å. Since the vibronic symmetry of the excited state of bending vibration is (3)Π, the analysis of spectrum in the ν2 state required an effective spin-orbit interaction constant of A2 = 6.0219 (61) GHz together with three parity doubling constants of o2 = 36.168 (10) GHz, p2 = 85.18 (34) MHz, and q2 = 4.7024 (17) MHz. The effective spin-orbit interaction constant A2 is attributed to the vibronic mixing of the (3)Π excited electronic states. The vibronic mixing also cause the parity doubling constants o2 and p2, but the main contribution to q2 is given by the vibrational l-type doubling.
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| http://dx.doi.org/10.1063/1.4923215 | DOI Listing |
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