Laser-Induced Fluorescence Study of the S1 State of Doubly-Substituted 13 C Acetylene and Harmonic Force Field Determination
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. Lastly, 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.
- Authors:
-
- Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States). Dept. of Chemistry
- Publication Date:
- Research Org.:
- Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1557737
- Grant/Contract Number:
- FG02-87ER13671
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory
- Additional Journal Information:
- Journal Volume: 117; Journal Issue: 50; Journal ID: ISSN 1089-5639
- Publisher:
- American Chemical Society
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
Jiang, Jun, Baraban, Joshua H., Park, G. Barratt, Clark, Michelle L., and Field, Robert W. Laser-Induced Fluorescence Study of the S1 State of Doubly-Substituted 13 C Acetylene and Harmonic Force Field Determination. United States: N. p., 2013.
Web. doi:10.1021/jp407755m.
Jiang, Jun, Baraban, Joshua H., Park, G. Barratt, Clark, Michelle L., & Field, Robert W. Laser-Induced Fluorescence Study of the S1 State of Doubly-Substituted 13 C Acetylene and Harmonic Force Field Determination. United States. https://doi.org/10.1021/jp407755m
Jiang, Jun, Baraban, Joshua H., Park, G. Barratt, Clark, Michelle L., and Field, Robert W. Thu .
"Laser-Induced Fluorescence Study of the S1 State of Doubly-Substituted 13 C Acetylene and Harmonic Force Field Determination". United States. https://doi.org/10.1021/jp407755m. https://www.osti.gov/servlets/purl/1557737.
@article{osti_1557737,
title = {Laser-Induced Fluorescence Study of the S1 State of Doubly-Substituted 13 C Acetylene and Harmonic Force Field Determination},
author = {Jiang, Jun and Baraban, Joshua H. and Park, G. Barratt and Clark, Michelle L. and Field, Robert W.},
abstractNote = {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. Lastly, 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.},
doi = {10.1021/jp407755m},
journal = {Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory},
number = 50,
volume = 117,
place = {United States},
year = {Thu Sep 05 00:00:00 EDT 2013},
month = {Thu Sep 05 00:00:00 EDT 2013}
}
Web of Science
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Works referencing / citing this record:
One-colour (∼220 nm) resonance-enhanced (S 1 − S 0 ) multi-photon dissociation of acetylene: probe of the C 2 A 1 Π u − X 1 Σ + g band by frequency-modulation spectroscopy
journal, February 2020
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Probing the predissociated levels of the S 1 state of acetylene via H-atom fluorescence and photofragment fluorescence action spectroscopy
journal, November 2018
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