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Laser-Induced Fluorescence Study of the S[subscript 1] State of Doubly-Substituted [superscript 13]C Acetylene and Harmonic Force Field Determination

Author(s)
Jiang, Jun; Baraban, Joshua H.; Park, Barratt; Clark, Michelle L.; Field, Robert W.
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Alternative title
Laser-Induced Fluorescence Study of the S1 State of Doubly-Substituted 13C Acetylene and Harmonic Force Field Determination
Terms of use
Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use.
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Abstract
In the first half of this study, rotational and vibrational constants of six Franck–Condon bright vibrational levels of S1 doubly-substituted 13C acetylene are determined from laser-induced fluorescence spectra and an updated geometry of the trans conformer of S1 acetylene is obtained. In the second half, we determine the quadratic force field of S1 acetylene on the basis of the harmonic frequencies of four isotopologues of acetylene. The effects of both diagonal and off-diagonal xij anharmonicities are removed from the input harmonic frequencies. Results from both experimental and theoretical studies of various isotopologues of acetylene (including those from the first half of this paper) are used to obtain a set of force constants that agrees well with ab initio calculations. Our set of force constants for S1 acetylene is an improvement over previous work by Tobiason et al., which did not include off-diagonal anharmonicities.
Date issued
2013-12
URI
http://hdl.handle.net/1721.1/89473
Department
Lincoln Laboratory; Massachusetts Institute of Technology. Department of Chemistry
Journal
Journal of Physical Chemistry A
Publisher
American Chemical Society (ACS)
Citation
Jiang, Jun, Joshua H. Baraban, G. Barratt Park, Michelle L. Clark, and Robert W. Field. “Laser-Induced Fluorescence Study of the S[subscript 1] State of Doubly-Substituted [superscript 13]C Acetylene and Harmonic Force Field Determination.” The Journal of Physical Chemistry A 117, no. 50 (December 19, 2013): 13696–13703.
Version: Original manuscript
ISSN
1089-5639
1520-5215

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