Rotational and vibrational structure in the 288nm band system of the FeCl2 radical

Hodges, Philip J., Brown, John M. and Ashworth, Stephen H. (2006) Rotational and vibrational structure in the 288nm band system of the FeCl2 radical. Journal of Molecular Spectroscopy, 237 (2). pp. 205-217.

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The laser excitation spectrum of the 288 nm band system of FeCl2, formed in a free-jet expansion, has been recorded at a rotational temperature of approximately 10 K. Vibronic transitions are observed from the ground state to two close-lying excited electronic states that differ in inversion (g, u) parity. Two extensive progressions in the symmetric stretching vibration have been identified, referred to as Progressions A and B. The main features of Progression A, which is based on the View the MathML source band, are allowed transitions to the excited electronic state of ungerade symmetry. Progression B is built on the View the MathML source band and consists of vibronically induced transitions to the gerade excited state. A substantial decrease in the symmetric stretching vibrational wavenumber is observed on excitation View the MathML source. Local perturbations are found to cause relative shifts between the different isotopomers. Several vibronic bands have been recorded and analysed at rotational resolution for the three isotopomers Fe35Cl2, Fe35Cl37Cl, and Fe37Cl2 in natural abundance. All bands show perpendicular rotational structure of a linear molecule, and have been unambiguously assigned to a O = 5–4 transition, consistent with the inverted 5?g ground state predicted by ab initio and DFT calculations. The zero-point averaged Fesingle bondCl bond length is determined to be View the MathML source in the upper and lower electronic states. The results show that the molecule is linear in both states.

Item Type: Article
Faculty \ School: Faculty of Science > School of Chemistry
Depositing User: Rachel Smith
Date Deposited: 10 Feb 2011 15:54
Last Modified: 28 Apr 2022 00:17
DOI: 10.1016/j.jms.2006.03.014

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