Synchrotron photoionization measurements of combustion intermediates: the photoionization efficiency of HONO

Taatjes, Craig A.; Osborn, David L.; Cool, Terrill A.; Nakajima, Koichi

doi:10.1016/j.cplett.2004.06.103

Synchrotron photoionization measurements of combustion intermediates: the photoionization efficiency of HONO

Journal Article · Sun Aug 01 00:00:00 EDT 2004 · Chemical Physics Letters

DOI:https://doi.org/10.1016/j.cplett.2004.06.103· OSTI ID:1062555

Taatjes, Craig A. ^[1]; Osborn, David L.; Cool, Terrill A.; Nakajima, Koichi

Combustion Research Facility, Sandia National Laboratories, Livermore, CA 94551

The HONO radical has recently been observed by photoionization mass spectrometry in low-pressure hydrogen-oxygen flames doped with NO₂. The photoionization efficiency (PIE) spectrum has been measured between 10.83 and 11.63 eV. A Franck-Condon simulation using calculated geometries and force constants of the cation and neutral, and including the effects of Duschinsky rotation, is presented to describe the PIE as a function of photon energy. The simulated PIE is used as a fitting function to estimate the adiabatic ionization potential from the experimental data. The apparent ionization threshold of (10.97 +/- 0.03) eV is in excellent agreement with calculated values and is consistent with published bracketing determinations of the proton affinity of NO2.

Research Organization:: Cornell Univ., Ithaca, NY (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: FG02-01ER15180

OSTI ID:: 1062555

Report Number(s):: DOE-ER15180-37

Journal Information:: Chemical Physics Letters, Journal Name: Chemical Physics Letters Journal Issue: 1-3 Vol. 394; ISSN 0009-2614

Publisher:: Elsevier

Country of Publication:: United States

Language:: English

References (27)

The proton affinity of nitrogen dioxide Polley, Charles W.; Munson, Burnaby International Journal of Mass Spectrometry and Ion Processes, Vol. 59, Issue 3 https://doi.org/10.1016/0168-1176(84)85107-1	journal	August 1984
Heterogeneous conversion of NO₂ on secondary organic aerosol surfaces: A possible source of nitrous acid (HONO) in the atmosphere? Bröske, R.; Kleffmann, J.; Wiesen, P. Atmospheric Chemistry and Physics, Vol. 3, Issue 3 https://doi.org/10.5194/acp-3-469-2003	journal	May 2003
A theoretical study of cis–trans isomerization in HONO using an empirical valence bond potential Guo, Yin; Thompson, Donald L. The Journal of Chemical Physics, Vol. 118, Issue 4 https://doi.org/10.1063/1.1530585	journal	January 2003
Laboratory studies of sources of HONO in polluted urban atmospheres Saliba, Najat A.; Mochida, Michihiro; Finlayson-Pitts, Barbara. J. Geophysical Research Letters, Vol. 27, Issue 19 https://doi.org/10.1029/2000GL011724	journal	October 2000
Measurement of Nitrous Acid in Motor Vehicle Exhaust Kirchstetter, Thomas W.; Harley, Robert A.; Littlejohn, David Environmental Science & Technology, Vol. 30, Issue 9 https://doi.org/10.1021/es960135y	journal	January 1996
Recursion relations for multi-dimensional Franck-Condon overlap integrals Ruhoff, Peder Thusgaard Chemical Physics, Vol. 186, Issue 2-3 https://doi.org/10.1016/0301-0104(94)00173-1	journal	September 1994
Density functional theory exploring the HONO potential energy surface Jursic, Branko S. Chemical Physics Letters, Vol. 299, Issue 3-4 https://doi.org/10.1016/S0009-2614(98)01274-3	journal	January 1999
Heterogeneous Reaction of NO ₂ on Diesel Soot Particles Arens, Frank; Gutzwiller, Lukas; Baltensperger, Urs Environmental Science & Technology, Vol. 35, Issue 11 https://doi.org/10.1021/es000207s	journal	June 2001
The ionization energy of nitric oxide Reiser, Georg; Habenicht, Wieland; Müller-Dethlefs, Klaus Chemical Physics Letters, Vol. 152, Issue 2-3 https://doi.org/10.1016/0009-2614(88)87340-8	journal	November 1988
Energetics of intermolecular HONO formation in condensed-phase octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) Lewis, James P. Chemical Physics Letters, Vol. 371, Issue 5-6 https://doi.org/10.1016/S0009-2614(03)00309-9	journal	April 2003
Rovibrational Parameters for trans-Nitrous Acid Guilmot, J. M.; Godefroid, M.; Herman, M. Journal of Molecular Spectroscopy, Vol. 160, Issue 2 https://doi.org/10.1006/jmsp.1993.1186	journal	August 1993
Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update Hunter, Edward P. L.; Lias, Sharon G. Journal of Physical and Chemical Reference Data, Vol. 27, Issue 3 https://doi.org/10.1063/1.556018	journal	May 1998
Rovibrational Parameters for cis-Nitrous Acid Guilmot, J. M.; Melen, F.; Herman, M. Journal of Molecular Spectroscopy, Vol. 160, Issue 2 https://doi.org/10.1006/jmsp.1993.1187	journal	August 1993
Unimolecular decomposition of the isomers of [HNO2]+ and [HNO2]− systems: a DFT study Sengupta, Debasis; Sumathi, Raman; Peyerimhoff, S. D. Chemical Physics, Vol. 248, Issue 2-3 https://doi.org/10.1016/S0301-0104(99)00227-X	journal	October 1999
Hydrogen/nitrogen dioxide kinetics: derived rate data for the reaction H2 + NO2 = HONO + H at 833 K Mueller, Mark A.; Gatto, Jeffrey L.; Yetter, Richard A. Combustion and Flame, Vol. 120, Issue 4 https://doi.org/10.1016/S0010-2180(99)00118-2	journal	March 2000
A comprehensive analysis of laser-induced ignition of RDX monopropellant Liau, Y. -C.; Kim, E. S.; Yang, V. Combustion and Flame, Vol. 126, Issue 3 https://doi.org/10.1016/S0010-2180(01)00281-4	journal	August 2001
Significance of Semivolatile Diesel Exhaust Organics for Secondary HONO Formation Gutzwiller, Lukas; Arens, Frank; Baltensperger, Urs Environmental Science & Technology, Vol. 36, Issue 4 https://doi.org/10.1021/es015673b	journal	February 2002
Investigations of emissions and heterogeneous formation of HONO in a road traffic tunnel Kurtenbach, R.; Becker, K. H.; Gomes, J. A. G. Atmospheric Environment, Vol. 35, Issue 20 https://doi.org/10.1016/S1352-2310(01)00138-8	journal	July 2001
Theoretical study of the nitrous acid conformers: Comparison of theoretical and experimental structures, relative energies, barrier to rotation and vibrational frequencies De Mare, George R.; Moussaoui, Yahia International Reviews in Physical Chemistry, Vol. 18, Issue 1 https://doi.org/10.1080/014423599230017	journal	January 1999
The Mechanism for Unimolecular Decomposition of RDX (1,3,5-Trinitro-1,3,5-triazine), an ab Initio Study Chakraborty, Debashis; Muller, Richard P.; Dasgupta, Siddharth The Journal of Physical Chemistry A, Vol. 104, Issue 11 https://doi.org/10.1021/jp9936953	journal	February 2000
Selective detection of isomers with photoionization mass spectrometry for studies of hydrocarbon flame chemistry Cool, Terrill A.; Nakajima, Koichi; Mostefaoui, Toufik A. The Journal of Chemical Physics, Vol. 119, Issue 16 https://doi.org/10.1063/1.1611173	journal	October 2003
Experimental Techniques in Gas-Phase Ion Thermochemistry Ervin, Kent M. Chemical Reviews, Vol. 101, Issue 2 https://doi.org/10.1021/cr990081l	journal	February 2001
The reactivity of NO2 and HONO on flame soot at ambient temperature: The influence of combustion conditions Stadler, Dominik; Rossi, Michel J. Physical Chemistry Chemical Physics, Vol. 2, Issue 23 https://doi.org/10.1039/b005680o	journal	January 2000
Time-dependent wave packet study on trans-cis isomerization of HONO Richter, Falk; Rosmus, Pavel; Gatti, Fabien The Journal of Chemical Physics, Vol. 120, Issue 13 https://doi.org/10.1063/1.1651051	journal	April 2004
Theoretical analysis of reactions related to the HNO2 energy surface: OH + NO and H + NO2 Nguyen, Minh Tho; Sumathi, Raman; Sengupta, Debasis Chemical Physics, Vol. 230, Issue 1 https://doi.org/10.1016/S0301-0104(97)00383-2	journal	April 1998
Branching Ratio and Pressure Dependent Rate Constants of Multichannel Unimolecular Decomposition of Gas-Phase α-HMX: An Ab Initio Dynamics Study ^† Zhang, Shaowen; Truong, Thanh N. The Journal of Physical Chemistry A, Vol. 105, Issue 11 https://doi.org/10.1021/jp0043064	journal	March 2001
REMPI temperature measurement in molecular beam sampled low-pressure flames Kamphus, M.; Liu, N. -N.; Atakan, B. Proceedings of the Combustion Institute, Vol. 29, Issue 2 https://doi.org/10.1016/S1540-7489(02)80320-0	journal	January 2002

Similar Records

Synchrotron photoionization measurements of combustion intermediates: Photoionization efficiency and identification of C3H2 isomers

Journal Article · Mon Jan 03 23:00:00 EST 2005 · Physical Chemistry Chemical Physics. PCCP · OSTI ID:1062552

Direct identification of propargyl radical in combustion flames by vacuum ultraviolet photoionization mass spectrometry

Journal Article · Mon Feb 20 23:00:00 EST 2006 · Journal of Chemical Physics · OSTI ID:20783228

Identification and Chemistry of C₄H₃ and C₄H₅ Isomers in Fuel-Rich Flames

Journal Article · Thu Feb 16 23:00:00 EST 2006 · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory · OSTI ID:1062539

Related Subjects

10 SYNTHETIC FUELS
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
AB-INITIO
DIOXIDE
ENERGY SURFACE
EXHAUST
ISOMERIZATION
ISOMERS
NITROUS-ACID
NO2
ROVIBRATIONAL PARAMETERS
UNIMOLECULAR DECOMPOSITION

Synchrotron photoionization measurements of combustion intermediates: the photoionization efficiency of HONO

Citation Formats

References (27)

Similar Records

Related Subjects