skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

This content will become publicly available on May 16, 2020

Title: High-resolution infrared spectroscopy of jet cooled trans -deuteroxycarbonyl ( trans -DOCO) radical

Authors:
ORCiD logo [1]; ORCiD logo [2]
  1. JILA, National Institute of Standards and Technology and University of Colorado, Boulder, Colorado 80309, USA
  2. JILA, National Institute of Standards and Technology and University of Colorado, Boulder, Colorado 80309, USA, Department of Chemistry, University of Colorado, Boulder, Colorado 80309, USA, Department of Physics, University of Colorado, Boulder, Colorado 80309, USA
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1513063
Grant/Contract Number:  
FG02-09ER16021; SC0002123
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Name: Journal of Chemical Physics Journal Volume: 150 Journal Issue: 19; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics
Country of Publication:
United States
Language:
English

Citation Formats

Kortyna, A., and Nesbitt, D. J. High-resolution infrared spectroscopy of jet cooled trans -deuteroxycarbonyl ( trans -DOCO) radical. United States: N. p., 2019. Web. doi:10.1063/1.5092599.
Kortyna, A., & Nesbitt, D. J. High-resolution infrared spectroscopy of jet cooled trans -deuteroxycarbonyl ( trans -DOCO) radical. United States. doi:10.1063/1.5092599.
Kortyna, A., and Nesbitt, D. J. Tue . "High-resolution infrared spectroscopy of jet cooled trans -deuteroxycarbonyl ( trans -DOCO) radical". United States. doi:10.1063/1.5092599.
@article{osti_1513063,
title = {High-resolution infrared spectroscopy of jet cooled trans -deuteroxycarbonyl ( trans -DOCO) radical},
author = {Kortyna, A. and Nesbitt, D. J.},
abstractNote = {},
doi = {10.1063/1.5092599},
journal = {Journal of Chemical Physics},
number = 19,
volume = 150,
place = {United States},
year = {2019},
month = {5}
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on May 16, 2020
Publisher's Version of Record

Save / Share:

Works referenced in this record:

Real‐time clocking of bimolecular reactions: Application to H+CO 2
journal, May 1990

  • Scherer, N. F.; Sipes, C.; Bernstein, R. B.
  • The Journal of Chemical Physics, Vol. 92, Issue 9
  • DOI: 10.1063/1.458531

Influence of Vibrations on Molecular Structure Determinations. III. Inertial Defects
journal, June 1964

  • Herschbach, Dudley R.; Laurie, Victor W.
  • The Journal of Chemical Physics, Vol. 40, Issue 11
  • DOI: 10.1063/1.1724977

Electron Affinities, Well Depths, and Vibrational Spectroscopy of cis - and trans -HOCO
journal, December 2011

  • Johnson, Christopher J.; Harding, Michael E.; Poad, Berwyck L. J.
  • Journal of the American Chemical Society, Vol. 133, Issue 49
  • DOI: 10.1021/ja207724f

Full-dimensional quantum mechanics calculations for the spectroscopic characterization of the isomerization transition states of HOCO/DOCO systems
journal, January 2018

  • Ma, Dandan; Ren, Haisheng; Ma, Jianyi
  • Physical Chemistry Chemical Physics, Vol. 20, Issue 7
  • DOI: 10.1039/c7cp07673h

Isotopic studies of trans- and cis- HOCO using rotational spectroscopy: Formation, chemical bonding, and molecular structures
journal, March 2016

  • McCarthy, Michael C.; Martinez, Oscar; McGuire, Brett A.
  • The Journal of Chemical Physics, Vol. 144, Issue 12
  • DOI: 10.1063/1.4944070

Stabilization and precise calibration of a continuous‐wave difference frequency spectrometer by use of a simple transfer cavity
journal, January 1994

  • Riedle, E.; Ashworth, S. H.; Farrell, J. T.
  • Review of Scientific Instruments, Vol. 65, Issue 1
  • DOI: 10.1063/1.1144744

Fundamental Vibrational Frequencies and Spectroscopic Constants of cis - and trans -HOCS, HSCO, and Isotopologues via Quartic Force Fields
journal, April 2014

  • Fortenberry, Ryan C.; Huang, Xinchuan; McCarthy, Michael C.
  • The Journal of Physical Chemistry B, Vol. 118, Issue 24
  • DOI: 10.1021/jp412362h

HOCO Radical Chemistry
journal, December 2010

  • Francisco, Joseph S.; Muckerman, James T.; Yu, Hua-Gen
  • Accounts of Chemical Research, Vol. 43, Issue 12
  • DOI: 10.1021/ar100087v

Benchmark calculations with correlated molecular wave functions. IV. The classical barrier height of the H+H 2 →H 2 +H reaction
journal, May 1994

  • Peterson, Kirk A.; Woon, David E.; Dunning, Thom H.
  • The Journal of Chemical Physics, Vol. 100, Issue 10
  • DOI: 10.1063/1.466884

Infrared spectra of trans -HOCO, HCOOH+, and HCO2− trapped in solid neon
journal, November 2003

  • Forney, Daniel; Jacox, Marilyn E.; Thompson, Warren E.
  • The Journal of Chemical Physics, Vol. 119, Issue 20
  • DOI: 10.1063/1.1621382

Accurate and Facile Approximation for Vibrational Energy‐Level Sums
journal, May 1963

  • Whitten, G. Z.; Rabinovitch, B. S.
  • The Journal of Chemical Physics, Vol. 38, Issue 10
  • DOI: 10.1063/1.1733526

Sub-Doppler Spectroscopy of the trans -HOCO Radical in the OH Stretching Mode
journal, June 2013

  • Chang, Chih-Hsuan; Buckingham, Grant T.; Nesbitt, David J.
  • The Journal of Physical Chemistry A, Vol. 117, Issue 50
  • DOI: 10.1021/jp403386d

Direct frequency comb measurement of OD + CO -> DOCO kinetics
journal, October 2016


HDO and D2O Low Pressure, Long Path Spectra in the 600–3100 cm−1Region
journal, May 1999


Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions
journal, January 1980

  • Krishnan, R.; Binkley, J. S.; Seeger, R.
  • The Journal of Chemical Physics, Vol. 72, Issue 1
  • DOI: 10.1063/1.438955

The vibrational spectrum of the t ‐HOCO free radical trapped in solid argon
journal, April 1988

  • Jacox, Marilyn E.
  • The Journal of Chemical Physics, Vol. 88, Issue 8
  • DOI: 10.1063/1.453772

Master Equation Analysis of Pressure-Dependent Atmospheric Reactions
journal, December 2003

  • Barker, John R.; Golden, David M.
  • Chemical Reviews, Vol. 103, Issue 12
  • DOI: 10.1021/cr020655d

Sub-Doppler infrared spectroscopy of resonance-stabilized hydrocarbon intermediates: ν 3 / ν 4 CH stretch modes and CH 2 internal rotor dynamics of benzyl radical
journal, January 2017

  • Kortyna, A.; Samin, A. J.; Miller, T. A.
  • Physical Chemistry Chemical Physics, Vol. 19, Issue 44
  • DOI: 10.1039/c7cp05776h

Vibration‐Rotation Energy‐Level Density Calculations
journal, February 1968

  • Tardy, D. C.; Rabinovitch, B. S.; Whitten, G. Z.
  • The Journal of Chemical Physics, Vol. 48, Issue 3
  • DOI: 10.1063/1.1668840

Kinetics of the Reaction HOCO + O2 in the Gas Phase
journal, December 1993

  • Nolte, J.; Grußdorf, J.; Temps, F.
  • Zeitschrift für Naturforschung A, Vol. 48, Issue 12
  • DOI: 10.1515/zna-1993-1215

PGOPHER: A program for simulating rotational, vibrational and electronic spectra
journal, January 2017


Benchmark calculations with correlated molecular wave functions. II. Configuration interaction calculations on first row diatomic hydrides
journal, August 1993

  • Peterson, Kirk A.; Kendall, Rick A.; Dunning, Thom H.
  • The Journal of Chemical Physics, Vol. 99, Issue 3
  • DOI: 10.1063/1.465307

Automatic assignment and fitting of spectra with pgopher
journal, January 2017

  • Western, Colin M.; Billinghurst, Brant E.
  • Physical Chemistry Chemical Physics, Vol. 19, Issue 16
  • DOI: 10.1039/c7cp00266a

A Computational Study of the OH(OD) + CO Reactions:  Effects of Pressure, Temperature, and Quantum-Mechanical Tunneling on Product Formation
journal, December 2001

  • Zhu, R. S.; Diau, E. G. W.; Lin, M. C.
  • The Journal of Physical Chemistry A, Vol. 105, Issue 50
  • DOI: 10.1021/jp0104536

The Rovibrational Spectra of trans - and cis -HOCO, Calculated by MULTIMODE with ab Initio Potential Energy and Dipole Moment Surfaces
journal, February 2017

  • Carter, Stuart; Wang, Yimin; Bowman, Joel M.
  • The Journal of Physical Chemistry A, Vol. 121, Issue 8
  • DOI: 10.1021/acs.jpca.6b13013

A photoionization study of the COOH species
journal, December 1989

  • Ruscic, B.; Schwarz, M.; Berkowitz, J.
  • The Journal of Chemical Physics, Vol. 91, Issue 11
  • DOI: 10.1063/1.457347

Transient Infrared Absorption Spectrum of the ν1 Fundamental of trans-HOCO
journal, September 1993


Infrared Spectrum and Structure of Intermediates in the Reaction of OH with CO
journal, February 1971

  • Milligan, Dolphus E.; Jacox, Marilyn E.
  • The Journal of Chemical Physics, Vol. 54, Issue 3
  • DOI: 10.1063/1.1675022

The HCO[sub 2] potential energy surface: Stationary point energetics and the HOCO heat of formation
journal, January 2000

  • Duncan, Timothy V.; Miller, Charles E.
  • The Journal of Chemical Physics, Vol. 113, Issue 13
  • DOI: 10.1063/1.1312824

Reaction of HO with CO: Tunneling Is Indeed Important
journal, May 2012

  • Nguyen, Thanh Lam; Xue, Bert C.; Weston, Ralph E.
  • The Journal of Physical Chemistry Letters, Vol. 3, Issue 11
  • DOI: 10.1021/jz300443a

Energetics and kinetics of the reaction of HOCO with hydrogen atoms
journal, June 2008

  • Yu, Hua-Gen; Francisco, Joseph S.
  • The Journal of Chemical Physics, Vol. 128, Issue 24
  • DOI: 10.1063/1.2946696

State-to-state chemistry with fast hydrogen atoms. Reaction and collisional excitation in H + CO2
journal, January 1987

  • Schatz, George C.; Fitzcharles, Michael S.; Harding, Lawrence B.
  • Faraday Discussions of the Chemical Society, Vol. 84
  • DOI: 10.1039/dc9878400359

Ab Initio and RRKM Study of the Reaction of ClO with HOCO Radicals
journal, November 2009

  • Yu, Hua-Gen; Francisco, Joseph S.
  • The Journal of Physical Chemistry A, Vol. 113, Issue 46
  • DOI: 10.1021/jp9040088

Gaussian basis sets for use in correlated molecular calculations. V. Core‐valence basis sets for boron through neon
journal, September 1995

  • Woon, David E.; Dunning, Thom H.
  • The Journal of Chemical Physics, Vol. 103, Issue 11
  • DOI: 10.1063/1.470645

Dipole Surface and Infrared Intensities for the cis - and trans -HOCO and DOCO Radicals
journal, December 2012

  • Huang, Xinchuan; Fortenberry, Ryan C.; Wang, Yimin
  • The Journal of Physical Chemistry A, Vol. 117, Issue 32
  • DOI: 10.1021/jp3102546

Transient infrared absorption spectrum of the ν1 fundamental of trans‐DOCO
journal, July 1993

  • Petty, Jeffrey T.; Moore, C. Bradley
  • The Journal of Chemical Physics, Vol. 99, Issue 1
  • DOI: 10.1063/1.465773

Calculation of inertia defect
journal, January 1961


Quantum force molecular dynamics study of the reaction of O atoms with HOCO
journal, September 2007

  • Yu, Hua-Gen; Muckerman, James T.; Francisco, Joseph S.
  • The Journal of Chemical Physics, Vol. 127, Issue 9
  • DOI: 10.1063/1.2770463

Branching ratios for competing channels in the reaction of HOCO radicals with NO
journal, September 2001

  • Olkhov, Rouslan V.; Li, Qiang; Osborne, Michael C.
  • Physical Chemistry Chemical Physics, Vol. 3, Issue 20
  • DOI: 10.1039/b106071f

Theoretical Study of the Reaction of CH 3 with HOCO Radicals
journal, April 2009

  • Yu, Hua-Gen; Francisco, Joseph S.
  • The Journal of Physical Chemistry A, Vol. 113, Issue 16
  • DOI: 10.1021/jp809730j

Systematically convergent basis sets for explicitly correlated wavefunctions: The atoms H, He, B–Ne, and Al–Ar
journal, February 2008

  • Peterson, Kirk A.; Adler, Thomas B.; Werner, Hans-Joachim
  • The Journal of Chemical Physics, Vol. 128, Issue 8
  • DOI: 10.1063/1.2831537

Inertia defect
journal, January 1963


Far-Infrared Laser Magnetic Resonance of X̃2A′ trans-DOCO
journal, May 1994

  • Radford, H. E.; Moore, M. A.; Sears, T. J.
  • Journal of Molecular Spectroscopy, Vol. 165, Issue 1
  • DOI: 10.1006/jmsp.1994.1116

Rovibrational Energies of the Hydrocarboxyl Radical from a RCCSD(T) Study
journal, April 2013

  • Mladenović, Mirjana
  • The Journal of Physical Chemistry A, Vol. 117, Issue 32
  • DOI: 10.1021/jp401151n

Reactions of trans-hydroxycarbonyl radical studied by infrared spectroscopy
journal, October 1993

  • Petty, Jeffrey T.; Harrison, John A.; Moore, C. Bradley
  • The Journal of Physical Chemistry, Vol. 97, Issue 43
  • DOI: 10.1021/j100145a013

Observation of the pure rotational spectra of trans - and cis -HOCO
journal, May 2011

  • Oyama, Takahiro; Funato, Wataru; Sumiyoshi, Yoshihiro
  • The Journal of Chemical Physics, Vol. 134, Issue 17
  • DOI: 10.1063/1.3578179

Direct ab Initio Dynamics Study of the OH + HOCO Reaction
journal, June 2005

  • Yu, Hua-Gen; Muckerman, James T.; Francisco, Joseph S.
  • The Journal of Physical Chemistry A, Vol. 109, Issue 23
  • DOI: 10.1021/jp051458w

Direct measurements of DOCO isomers in the kinetics of OD + CO
journal, January 2018

  • Bui, Thinh Q.; Bjork, Bryce J.; Changala, P. Bryan
  • Science Advances, Vol. 4, Issue 1
  • DOI: 10.1126/sciadv.aao4777

The rotational spectrum of trans ‐HOCO and DOCO
journal, September 1992

  • Radford, H. E.; Wei, Wang; Sears, Trevor J.
  • The Journal of Chemical Physics, Vol. 97, Issue 6
  • DOI: 10.1063/1.462938

Energetics and molecular dynamics of the reaction of HOCO with HO2 radicals
journal, December 2008

  • Yu, Hua-Gen; Poggi, Gabriella; Francisco, Joseph S.
  • The Journal of Chemical Physics, Vol. 129, Issue 21
  • DOI: 10.1063/1.3028052

Transient diode laser absorption spectroscopy of the ν 2 fundamental of trans ‐HOCO and DOCO
journal, September 1992

  • Sears, Trevor J.; Fawzy, Wafaa M.; Johnson, Philip M.
  • The Journal of Chemical Physics, Vol. 97, Issue 6
  • DOI: 10.1063/1.462939

The mechanism of the OH + CO reaction and the stability of the HOCO radical
journal, July 1977


Chemical Kinetics and Combustion Modeling
journal, October 1990