High-resolution infrared spectroscopy of HCF in the CH stretch region

Doney, Kirstin D.; Kortyna, Andrew; Nesbitt, David J.

doi:10.1063/1.5133397

Title: High-resolution infrared spectroscopy of HCF in the CH stretch region

Journal Article · 06 January 2020 · Journal of Chemical Physics

DOI: https://doi.org/10.1063/1.5133397 · OSTI ID:1801532

^[1];

^[2];

^[2]

Univ. of Colorado, Boulder, CO (United States); OSTI
Univ. of Colorado, Boulder, CO (United States)

We present the results from a high-resolution infrared study of jet-cooled singlet monofluorocarbene (HCF) in the CH stretch region near 2600 cm^-1. Absorption signals are recorded using near quantum shot noise limited laser absorption methods. The fully resolved absorption spectra of the CH stretch (ν1) fundamental band and a partial progression of transitions of the HCF bend plus CF stretch (ν₂ + ν₃) combination band are observed and show clear evidence of a strong rovibrational coupling between the ν₁ $$K^{'}_{a}$$ = 2 and ν₂ + ν₃ $$K^{'}_{a}$$ = 3 manifolds, including the observation of “dark state” transitions. A detailed perturbation analysis of a c-type Coriolis interaction is carried out for these two coupled vibrational states, providing experimental determination of precise rovibrational constants. A combined ground state combination difference fit of the transitions to the ν₁ and ν₂ + ν₃ vibrational states in this study with previously reported LIF Ã(0,0,0) ← $$\tilde {X}$$(0,0,0) data has been done to increase the accuracy of the ground state rotational constants [M. Kakimoto et al., J. Mol. Spec. 88, 300–310 (1981)]. Moreover, we report, for the first time, hot band (ν₁ + ν₃ ← ν₃) transitions due to vibrationally excited HCF in the CF stretch mode, ν₃. The high-resolution results for all vibrational frequencies and rotational constants are in good agreement with and significantly extend the analysis of the rovibrational manifold of HCF. Finally, the present ground state and ν₃ spectroscopic parameters now permit improved predictions for pure rotational and ν₃ fundamental transitions to aid spectral searches for HCF in the laboratory and the interstellar medium.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: Univ. of Colorado, Boulder, CO (United States)

Sponsoring Organization:: National Science Foundation (NSF); USDOE; USDOE Office of Science (SC)

Grant/Contract Number:: SC0002123

OSTI ID:: 1801532

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 1 Vol. 152; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

References (38)

The role of databases in support of computational chemistry calculations Feller, David Journal of Computational Chemistry, Vol. 17, Issue 13 https://doi.org/10.1002/jcc.9	journal	October 1996
The Fundamental Bands of H35Cl and H37Cl: Line Positions from High-Resolution Laboratory Data Rinsland, C. P.; Smith, M. A. H.; Goldman, A. Journal of Molecular Spectroscopy, Vol. 159, Issue 1 https://doi.org/10.1006/jmsp.1993.1124	journal	May 1993
Doppler-limited dye laser excitation spectroscopy of HCF Kakimoto, Masao; Saito, Shuji; Hirota, Eizi Journal of Molecular Spectroscopy, Vol. 88, Issue 2 https://doi.org/10.1016/0022-2852(81)90181-8	journal	August 1981
Vibration–Rotation Structure in Asymmetric- and Symmetric-Top Molecules Mills, Ian M. Molecular Spectroscopy https://doi.org/10.1016/B978-0-12-580640-4.50013-3	book	January 1972
Lifetime lengthening and the Renner–Teller effect in the HCF (Ã1A″←X̃1A′) system Fan, Haiyan; Ionescu, Ionela; Annesley, Chris Chemical Physics Letters, Vol. 378, Issue 5-6 https://doi.org/10.1016/j.cplett.2003.08.007	journal	September 2003
High-resolution infrared spectra of vibrationally excited HC4H in a supersonic hydrocarbon plasma jet Zhao, Dongfeng; Doney, Kirstin D.; Linnartz, Harold Journal of Molecular Spectroscopy, Vol. 296 https://doi.org/10.1016/j.jms.2013.11.008	journal	February 2014
Concentration modulation spectroscopy with a pulsed slit supersonic discharge expansion source Davis, Scott; Fárnı́k, Michal; Uy, Dairene Chemical Physics Letters, Vol. 344, Issue 1-2 https://doi.org/10.1016/s0009-2614(01)00746-1	journal	August 2001
Basis Set Exchange: A Community Database for Computational Sciences Schuchardt, Karen L.; Didier, Brett T.; Elsethagen, Todd Journal of Chemical Information and Modeling, Vol. 47, Issue 3 https://doi.org/10.1021/ci600510j	journal	March 2007
Chlorofluorocarbons and stratospheric ozone Elliot, Scott; Rowland, F. S. Journal of Chemical Education, Vol. 64, Issue 5 https://doi.org/10.1021/ed064p387	journal	May 1987
Vibrational and rotational relaxation of iodine in seeded supersonic beams McClelland, G. M.; Saenger, K. L.; Valentini, J. J. The Journal of Physical Chemistry, Vol. 83, Issue 8 https://doi.org/10.1021/j100471a014	journal	April 1979
On the Renner−Teller Effect and Barriers to Linearity and Dissociation in HCF(Ã 1 A‘ ‘) Fan, Haiyan; Ionescu, Ionela; Annesley, Chris The Journal of Physical Chemistry A, Vol. 108, Issue 17 https://doi.org/10.1021/jp049828o	journal	April 2004
Stimulated Emission Pumping Spectroscopyof the [X̃] 1 A‘ State of CHF Mukarakate, Calvin; Tao, Chong; Jordan, Christopher D. The Journal of Physical Chemistry A, Vol. 112, Issue 3 https://doi.org/10.1021/jp077108m	journal	January 2008
Protostellar and cometary detections of organohalogens Fayolle, Edith C.; Öberg, Karin I.; Jørgensen, Jes K. Nature Astronomy, Vol. 1, Issue 10 https://doi.org/10.1038/s41550-017-0237-7	journal	October 2017
Herschelobservations of EXtra-Ordinary Sources (HEXOS): Detection of hydrogen fluoride in absorption towards Orion KL Phillips, T. G.; Bergin, E. A.; Lis, D. C. Astronomy and Astrophysics, Vol. 518 https://doi.org/10.1051/0004-6361/201014570	journal	July 2010
HIFI detection of hydrogen fluoride in the carbon star envelope IRC +10216 Agúndez, M.; Cernicharo, J.; Waters, L. B. F. M. Astronomy & Astrophysics, Vol. 533 https://doi.org/10.1051/0004-6361/201117578	journal	August 2011
Depletion of chlorine into HCl ice in a protostellar core: The CHESS spectral survey of OMC-2 FIR 4⋆ Kama, M.; Caux, E.; López-Sepulcre, A. Astronomy & Astrophysics, Vol. 574 https://doi.org/10.1051/0004-6361/201424737	journal	February 2015
Discovery of interstellar CF + Neufeld, D. A.; Schilke, P.; Menten, K. M. Astronomy & Astrophysics, Vol. 454, Issue 2 https://doi.org/10.1051/0004-6361:200600015	journal	July 2006
Vibrational excitation and relaxation of five polyatomic molecules in an electrical discharge Sanz, M. Eugenia; McCarthy, Michael C.; Thaddeus, Patrick The Journal of Chemical Physics, Vol. 122, Issue 19 https://doi.org/10.1063/1.1869988	journal	May 2005
Dispersed fluorescence spectroscopy of jet-cooled HCF and DCF: Vibrational structure of the X̃A′1 state Fan, Haiyan; Mukarakate, Calvin; Deselnicu, Mihaela The Journal of Chemical Physics, Vol. 123, Issue 1 https://doi.org/10.1063/1.1948387	journal	July 2005
General contraction of Gaussian basis sets. I. Atomic natural orbitals for first‐ and second‐row atoms Almlöf, Jan; Taylor, Peter R. The Journal of Chemical Physics, Vol. 86, Issue 7 https://doi.org/10.1063/1.451917	journal	April 1987
Optical–optical double resonance (stimulated emission pumping) spectroscopy of HCF Suzuki, Tetsuo; Hirota, Eizi The Journal of Chemical Physics, Vol. 88, Issue 11 https://doi.org/10.1063/1.454423	journal	June 1988
Theoretical potential energy and electric dipole moment functions of HCF ( X 1 A ’ and a 3 A ‘) Weis, Bernhard; Rosmus, Pavel; Yamashita, Koichi The Journal of Chemical Physics, Vol. 92, Issue 11 https://doi.org/10.1063/1.458301	journal	June 1990
Infrared spectroscopy of jet-cooled HCCl singlet chlorocarbene diradical: CH stretching and vibrational coupling dynamics Kortyna, A.; Nesbitt, D. J. The Journal of Chemical Physics, Vol. 149, Issue 7 https://doi.org/10.1063/1.5039882	journal	August 2018
Treatment of Fermi resonance effects on transition moments in vibrational perturbation theory Vázquez, Juana; Stanton, John F. Molecular Physics, Vol. 105, Issue 1 https://doi.org/10.1080/00268970601135784	journal	January 2007
Calculated stretching overtone levels and Darling–Dennison resonances in water: a triumph of simple theoretical approaches Matthews, Devin A.; Vázquez, Juana; Stanton, John F. Molecular Physics, Vol. 105, Issue 19-22 https://doi.org/10.1080/00268970701618424	journal	October 2007
Discovery of Interstellar Hydrogen Fluoride Neufeld, David A.; Zmuidzinas, Jonas; Schilke, Peter The Astrophysical Journal, Vol. 488, Issue 2 https://doi.org/10.1086/310942	journal	October 1997
Direct Determination of the hf/h 2 Abundance Ratio in Interstellar gas Indriolo, Nick; Neufeld, D. A.; Seifahrt, A. The Astrophysical Journal, Vol. 764, Issue 2 https://doi.org/10.1088/0004-637x/764/2/188	journal	February 2013
a Herschel /Hifi Legacy Survey of hf and h 2 o in the Galaxy: Probing Diffuse Molecular Cloud Chemistry Sonnentrucker, P.; Wolfire, M.; Neufeld, D. A. The Astrophysical Journal, Vol. 806, Issue 1 https://doi.org/10.1088/0004-637x/806/1/49	journal	June 2015
Exoplanet Biosignatures: A Review of Remotely Detectable Signs of Life Schwieterman, Edward W.; Kiang, Nancy Y.; Parenteau, Mary N. Astrobiology, Vol. 18, Issue 6 https://doi.org/10.1089/ast.2017.1729	journal	June 2018
Rotational Analysis of Bands of the hcf Molecule Merer, A. J.; Travis, D. N. Canadian Journal of Physics, Vol. 44, Issue 7 https://doi.org/10.1139/p66-127	journal	July 1966
The Chemical Composition of the Sun Asplund, Martin; Grevesse, Nicolas; Sauval, A. Jacques Annual Review of Astronomy and Astrophysics, Vol. 47, Issue 1 https://doi.org/10.1146/annurev.astro.46.060407.145222	journal	September 2009
Frequency stability measurements on polarization-stabilized He–Ne lasers Niebauer, T. M.; Faller, James E.; Godwin, H. M. Applied Optics, Vol. 27, Issue 7 https://doi.org/10.1364/ao.27.001285	journal	January 1988
A Molecular Beam Microwave Fourier Transform (MB-MWFT) Spectrometer with an Electric Discharge Nozzle Grabow, J. -U.; Heineking, N.; Stahl, W. Zeitschrift für Naturforschung A, Vol. 46, Issue 10 https://doi.org/10.1515/zna-1991-1012	journal	October 1991
Gas-grain Fluorine and Chlorine Chemistry in the Interstellar Medium Acharyya, Kinsuk; Herbst, Eric The Astrophysical Journal, Vol. 850, Issue 1 https://doi.org/10.3847/1538-4357/aa937e	journal	November 2017
Direct Determination of the HF/H2 Abundance Ratio in Interstellar Gas Indriolo, Nick; Neufeld, D. A.; Seifahrt, A. arXiv https://doi.org/10.48550/arxiv.1301.1953	text	January 2013
A Herschel/HIFI Legacy Survey of HF and H2O in the Galaxy: Probing Diffuse Molecular Cloud Chemistry Sonnentrucker, P.; Wolfire, M.; Neufeld, D. A. arXiv https://doi.org/10.48550/arxiv.1505.07286	text	January 2015
Discovery of Interstellar Hydrogen Fluoride Neufeld, David A.; Zmuidzinas, Jonas; Schilke, Peter arXiv https://doi.org/10.48550/arxiv.astro-ph/9708013	text	January 1997
Protostellar and cometary detections of organohalogens Altwegg, Kathrin; Van Dishoeck, Ewine F.; Bjerkeli, Per Nature Publishing Group https://doi.org/10.7892/boris.105803	text	January 2017

Cited By (1)

Prediction of the Existence of LiCH, a Carbene-like Organometallic Molecule Montgomery, Jason M.; Alexander, Ezra; Mazziotti, David A. arXiv https://doi.org/10.48550/arxiv.2008.01707	text	January 2020

Similar Records

Suppressed-Doppler slit jet infrared spectroscopy of astrochemically relevant cations: $ν_1$ and $ν_4$ NH stretching modes in NH₃D⁺

Journal Article · 2019 · Journal of Chemical Physics · OSTI ID:1610628

Scrape, Preston G.; Chang, Chih-Hsuan; Nesbitt, David J.

Infrared spectroscopy of jet-cooled HCCl singlet chlorocarbene diradical: CH stretching and vibrational coupling dynamics

Journal Article · 2018 · Journal of Chemical Physics · OSTI ID:1540229

Kortyna, A.; Nesbitt, D. J.

High-resolution infrared spectroscopy of supersonically cooled singlet carbenes: Bromomethylene (HCBr) in the CH stretch region

Journal Article · 2022 · Journal of Chemical Physics · OSTI ID:1924524

Chan, Ya-Chu; Kortyna, Andrew; Nesbitt, David J.

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
chemistry
physics

Title: High-resolution infrared spectroscopy of HCF in the CH stretch region

Citation Formats

References (38)

Cited By (1)

Similar Records

Related Subjects