Quantum dynamics of the HO + CO → H + CO 2 reaction on an accurate potential energy surface

Journal of Physical Chemistry Letters

Volumn 3, Issue 17, 2012, Pages 2482-2486

  Ma, Jianyi ^a   Li, Jun ^a   Guo, Hua ^a  

^a UNIVERSITY OF NEW MEXICO   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; GLOBAL POTENTIAL ENERGY SURFACES; INCREASING FUNCTIONS; OVERLAPPING RESONANCES; QUANTUM DYNAMICS; REACTION PROBABILITY; VIBRATIONAL EXCITATION;

EXCITED STATES; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; RATE CONSTANTS;

CARBON DIOXIDE;

EID: 84866002903     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz301064w     Document Type: Article

References (45)

1. Francisco, J. S.; Muckerman, J. T.; Yu, H.-G. HOCO Radical Chemistry Acc. Chem. Res. 2010, 43, 1519-1526
2. Wayne, R. P. Chemistry of Atmospheres; Oxford University Press: Oxford: U.K., 2000.
3. Miller, J. A.; Kee, R. J.; Westbrook, C. K. Chemical-Kinetics and Combustion Modeling Annu. Rev. Phys. Chem. 1990, 41, 345-387
4. 2 J. Chem. Soc., Faraday Trans. II 1973, 69, 1617-1627
5. Bowman, J. M.; Schatz, G. C. Theoretical Studies of Polyatomic Bimolecular Reaction Dynamics Annu. Rev. Phys. Chem. 1995, 46, 169-195
6. Althorpe, S. C.; Clary, D. C. Quantum Scattering Calculations on Chemical Reactions Annu. Rev. Phys. Chem. 2003, 54, 493-529
7. Guo, H. Quantum Dynamics of Complex-Forming Bimolecular Reactions Int. Rev. Phys. Chem. 2012, 31, 1-68
8. Schatz, G. C.; Fitzcharles, M. S.; Harding, L. B. State-to-State Chemistry with Fast Hydrogen atoms Faraday Discuss Chem. Soc. 1987, 84, 359-369
9. Ravishankara, A. R.; Thompson, R. L. Kinetic Study of the Reaction of OH with CO from 250 to 1040 K Chem. Phys. Lett. 1983, 99, 377-381
10. 2 J. Chem. Phys. 1996, 105, 983-1000
11. Golden, D. M.; Smith, G. P.; McEwen, A. B.; Yu, C.-L.; Eiteneer, B.; Frenklach, M.; Vaghjiani, G. L.; Ravishankara, A. R.; Tully, F. P. OH(OD) + CO: Measurements and an Optimized RRKM fit J. Phys. Chem. A 1998, 102, 8598-8606
12. 2 J. Chem. Phys. 1990, 92, 5239-5259
13. 2-HI Complexes J. Chem. Phys. 1993, 99, 6553-6561
14. Alagia, M.; Balucani, N.; Casavecchia, P.; Stranges, D.; Volpi, G. G. Crossed Beam Studies of Four-Atom Reactions: The Dynamics of OH+CO J. Chem. Phys. 1993, 98, 8341-8344
15. 2 → OH + CO: Memories of a Lifetime J. Chem. Phys. 2000, 112, 4557-4571
16. Brunning, J.; Derbyshire, D. W.; Smith, I. W. M.; Williams, M. D. Kinetics of OH(v=0,1) and OD(v=0,1) with CO and the Mechanism of the OH + CO Reaction J. Chem. Soc., Faraday Trans. II 1988, 84, 105-119
17. Spencer, J. E.; Glass, G. P. Some Reactions of OH(v=1) Int. J. Chem. Kinet. 1977, 9, 111-122
18. 2 J. Phys. Chem. Lett. 2010, 1, 1895-1899
19. 2 Formation from OH + CO J. Chem. Phys. 2011, 134, 171106
20. Nguyen, T. L.; Xue, B. C.; Weston, R. E., Jr.; Barker, J. R.; Stanton, J. F. Reaction of HO with CO: Tunneling Is Indeed Important J. Phys. Chem. Lett. 2012, 3, 1549-1553
21. 2 and Bound States of HOCO J. Chem. Phys. 1995, 103, 6512-6519
22. 2 Chem. Phys. Lett. 2006, 417, 43-47
23. 2 + H Chem. Phys. Lett. 2002, 352, 281-287
24. Medvedev, D. M.; Gray, S. K.; Goldfield, E. M.; Lakin, M. J.; Troya, D.; Schatz, G. C. Quantum Wave Packet and Quasiclassical Trajectory Studies of OH + CO: Influence of the Reactant Channel Well on Thermal Rate Constants J. Chem. Phys. 2004, 120, 1231-1238
25. 2 Reaction: Five and Full-Dimensional Quantum Dynamical Study on Several Potential Energy Surfaces J. Chem. Phys. 2004, 120, 4263-4272
26. 2 Reaction Phys. Rev. A 2004, 70, 040701
27. 2 Reaction J. Phys. Chem. A 2004, 108, 8672-8681
28. 2 Reaction in Full Dimensions (J = 0) J. Chem. Phys. 2011, 135, 141108
29. 2 Reaction Theor. Chem. Acc. 2012, 131, 1068
30. 2 Reaction in Six Dimensions (J = 0) Chem. Phys. Lett. 2012, 537, 16-20
31. 2: Angular and Translational Distributions and OH Angular Momentum Alignment J. Chem. Phys. 1997, 106, 8464-8472
32. 2 Chem. Phys. Lett. 2001, 349, 547-554
33. Valero, R.; Van Hemert, M. C.; Kroes, G.-J. Classical Trajectory Study of the HOCO System Using a New Interpolated Ab Initio Potential Energy Surface Chem. Phys. Lett. 2004, 393, 236-244
34. 2 J. Chem. Phys. 2003, 119, 5848-5859
35. 2 Reaction J. Chem. Phys. 2012, 136, 041103
36. Bowman, J. M.; Czakó, G.; Fu, B. High-Dimensional Ab Initio Potential Energy Surfaces for Reaction Dynamics Calculations Phys. Chem. Chem. Phys. 2011, 13, 8094-8111
37. 2 Reaction on a New Ab Initio Based Potential Energy Surface J. Phys. Chem. A 2012, 116, 5057-5067
38. 2 → HO + CO Reaction on a New Ab Initio Based Potential Energy Surface J. Chem. Phys. 2012, 127, 024308
39. - Photodetachment Phys. Rev. Lett. 2012, 109, 063202
40. Chen, R.; Ma, G.; Guo, H. Six-Dimensional Quantum Calculation of Highly Excited Vibrational Energy Levels of Hydrogen Peroxide and Its Deuterated Isotopomers J. Chem. Phys. 2001, 114, 4763-4774
41. 2HF J. Chem. Phys. 1992, 97, 927-933
42. 2 J. Chem. Phys. 2003, 119, 11602-11608
43. Lin, S. Y.; Guo, H. a Wave Packet Based Statistical Approach to Complex-Forming Reactions J. Chem. Phys. 2004, 120, 9907-9910
44. Bowman, J. M. Reduced Dimensionality Theory of Quantum Reactive Scattering J. Phys. Chem. 1991, 95, 4960-4968
45. Dreier, T.; Wolfrum, J. Direct Study of the Reaction of Vibrationally Excited CO Molecules with OH Radicals 18th Int. Symp. Combust. 1981, 801-809