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.
Laser-Induced Fluorescence Study of the S1 State of Doubly-Substituted 13C Acetylene and Harmonic Force Field Determination
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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.
DepartmentLincoln Laboratory; Massachusetts Institute of Technology. Department of Chemistry
Journal of Physical Chemistry A
American Chemical Society (ACS)
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.