Spectroscopic identification and stability of the intermediate in the OH + HONO2 reaction

Proceedings of the National Academy of Sciences of the United States of America

Volumn 105, Issue 35, 2008, Pages 12678-12683

  O'Donnell, Bridget A ^a   Li, Eunice X J ^a,c   Lester, Marsha I ^a   Francisco, Joseph S ^b  

^a UNIVERSITY OF PENNSYLVANIA   (United States)

^b PURDUE UNIVERSITY   (United States)

^c ITT Advanced Engineering & Sciences   (United States)

Author keywords

Atmospheric chemistry; Hydroxyl radical; Nitric acid; Reaction intermediate

Indexed keywords

HYDROGEN; NITRIC ACID DERIVATIVE;

AB INITIO CALCULATION; ARTICLE; ATMOSPHERE; CHEMICAL INTERACTION; ENERGY; INFRARED SPECTROSCOPY; MOLECULAR INTERACTION; PHOTOLYSIS; PRIORITY JOURNAL; ROTATION; STRUCTURE ANALYSIS; VIBRATION;

EID: 51349085582     PISSN: 00278424     EISSN: 10916490     Source Type: Journal    
DOI: 10.1073/pnas.0800320105     Document Type: Article

References (35)

1. Finlayson-Pitts BJ, Pitts JN (2000) Chemistry of the Upper and Lower Atmosphere: Theory, Experiments, and Applications (Academic, San Diego).
2. Wayne RP (2000) Chemistry of Atmospheres (Oxford Univ Press, New York), 3rd Ed.
3. Brown SS, Burkholder JB, Talukdar RK, Ravishankara AR (2001) Reaction of hydroxyl radical with nitric acid: Insights into its mechanism. J Phys Chem A 105:1605-1614.
4. 5 via laser-induced fluorescence. Environ Sci Technol 37:5732-5738.
5. Lamb JJ, Mozurkewich M, Benson SW (1984) Negative activation energies and curved Arrhenius plots. 3. Hydroxyl + nitric acid and hydroxyl + peroxynitric acid. J Phys Chem 88:6441-6448.
6. Margitan JJ, Watson RT (1982) Kinetics of the reaction of hydroxyl radicals with nitric acid. J Phys Chem 86:3819-3824.
7. Marinelli WJ, Johnston HS (1982) Reaction rates of hydroxyl radical with nitric acid and with hydrogen peroxide. J Chem Phys 77:1225-1234.
8. 3 yield. J Phys Chem 86:1854-1858.
9. Brown SS, Talukdar RK, Ravishankara AR (1999) Reconsideration of the rate constant for the reaction of hydroxyl radicals with nitric acid. J Phys Chem A 103:3031-3037.
10. Smith IWM, Ravishankara AR (2002) Role of hydrogen-bonded intermediates in the bimolecular reactions of the hydroxyl radical. J Phys Chem A 106:4798-4807.
11. 3 from 253 to 383 K. J Phys Chem A 107:7762-7769.
12. 3 complexes. J Phys Chem A 103:6049-6053.
13. 3 reaction: An ab initio molecular orbital/statistical theory study. J Chem Phys 114:4522-4532.
14. Derro EL, Murray C, Sechler TD, Lester MI (2007) Infrared action spectroscopy and dissociation dynamics of the HOOO radical. J Phys Chem A 111:11592-11601.
15. Florio GM, Zwier TS, Myshakin EM, Jordan KD, Sibert EL, III (2003) Theoretical modeling of the OH stretch infrared spectrum of carboxylic acid dimers based on first-principles anharmonic couplings. J Chem Phys 118:1735-1746.
16. Brauer CS, et al. (2005) Effects of partially quenched orbital angular momentum on the microwave spectrum and magnetic hyperfine splitting in the OH-water complex. Chem Phys Lett 401:420-425.
17. 2O-HO radical complex. J Am Chem Soc 127:1108-1109.
18. Marshall MD, Lester MI (2005) Spectroscopic implications of partially quenched orbital angular momentum in the OH-water complex. J Phys Chem B 109:8400-8406.
19. Konen IM, Li EXJ, Lester MI, Vazquez J, Stanton JF (2006) Infrared overtone spectroscopy and vibrational analysis of a Fermi resonance in nitric acid: Experiment and theory. J Chem Phys 125:074310/1-074310/12.
20. Luque J, Crosley DR (1999) LIFBASE: Database and spectral simulation program (Version 1.5) (SRI International, Menlo Park, CA), SRI International Report MP 99-009.
21. Linstrom PJ, Mallard WG (2005) NIST Chemistry WebBook (National Institute of Standards and Technology, Gaithersburg, MD), NIST Standard Reference Database Number 69.
22. Baer T, Hase WL (1996) Unimolecular Reaction Dynamics (Oxford Univ Press, New York).
23. Konen IM, Li EXJ, Stephenson TA, Lester MI (2005) Second OH overtone excitation and statistical dissociation dynamics of peroxynitrous acid. J Chem Phys 123:204318.
24. Hernandez-Soto H, Weinhold F, Francisco JS (2007) Radical hydrogen bonding: Origin of stability of radical-molecule complexes. J Chem Phys 127:164102.
25. Tao F-M, Higgins K, Klemperer W, Nelson DD (1996) Structure, binding energy, and equilibrium constant of the nitric acid-water complex. Geophys Res Lett 23:1797-1800.
26. 2. Phys Chem Chem Phys 3:1999-2006.
27. Kjaergaard HG (2002) Calculated OH-stretching vibrational transitions of the water-nitric acid complex. J Phys Chem A 106:2979-2987.
28. McCurdy PR, Hess WP, Xantheas SS (2002) Nitric acid-water complexes: Theoretical calculations and comparison to experiment. J Phys Chem A 106:7628-7635.
29. Canagaratna M, Phillips JA, Ott ME, Leopold KR (1998) The nitric acid-water complex: Microwave spectrum, structure, and tunneling. J Phys Chem A 102:1489-1497.
30. Barnes AJ, Lasson E, Nielsen CJ (1994) Molecular complexes of nitric acid with various bases studied by matrix isolation infrared spectroscopy. J Mol Struct 322:71-74.
31. 4: Fundamental, overtone and combination excitations. Chem Phys 313:213-224.
32. Dieke GH, Crosswhite HM (1962) The ultraviolet bands of OH. J Quant Spectrosc Radiat Transfer 2:97-199.
33. Frisch MJ, et al. (2004) GAUSSIAN 03 (Gaussian, Wallingford, CT), Revision C.02.
34. Glendening ED, et al. (2001) NBO 5.0 (Theoretical Chemistry Institute, Univ of Wisconsin, Madison).
35. Wendt M, Weinhold F (2001) NBOVIEW 1.0 (Theoretical Chemistry Institute, Univ of Wisconsin, Madison).