Laser-induced fluorescence study of the S1 state of doubly-substituted 13C acetylene and harmonic force field determination

Jun Jiang, Joshua H. Baraban, G. Barratt Park, Michelle L. Clark, Robert W. Field

Research output: Contribution to journalArticlepeer-review

9 Scopus citations

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 S 1 acetylene on the basis of the harmonic frequencies of four isotopologues of acetylene. The effects of both diagonal and off-diagonal x ij 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.

Original languageEnglish
Pages (from-to)13696-13703
Number of pages8
JournalJournal of Physical Chemistry A
Volume117
Issue number50
DOIs
StatePublished - 19 Dec 2013
Externally publishedYes

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