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Title: Laser-Induced Fluorescence Study of the S 1 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 S 1 doubly-substituted 13C acetylene are determined from laser-induced fluorescence spectra and an updated geometry of the trans conformer of S 1 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 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 S 1 acetylene is an improvement over previous work by Tobiason et al., which did not include off-diagonal anharmonicities.

Authors:
 [1];  [1];  [1];  [1];  [1]
  1. 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) (SC-22)
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

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. doi: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. doi: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 = {2013},
month = {9}
}

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Cited by: 8 works
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