Accurate ab initio thermal rate constants for reaction of O(3P) with H2 and isotopic analogues

Journal of Physical Chemistry A

Volumn 118, Issue 27, 2014, Pages 4918-4928

  Nguyen, Thanh Lam ^a   Stanton, John F ^a  

^a University of Texas at Austin   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ISOTOPES; QUANTUM CHEMISTRY;

AB INITIO; FIRST PRINCIPLES; HIGH TEMPERATURE; ORDERS OF MAGNITUDE; TEMPERATURE REGIMES; THERMAL RATE CONSTANT; TRANSITION STATE THEORIES;

RATE CONSTANTS;

EID: 84904311718     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp5037124     Document Type: Article

References (79)

1. Zellner, R. In Combustion Chemistry; Gardiner, W. C., Jr., Ed.; Springer-Verlag Inc.: New York, 1985.
2. Miller, J. A.; Pilling, M. J.; Troe, J. Unravelling Combustion Mechanisms through a Quantitative Understanding of Elementary Reactions Proc. Combust. Inst. 2005, 30, 43-88
3. Konnov, A. A. Remaining Uncertainties in the Kinetic mechanism of Hydrogen Combustion Combust. Flame 2008, 152, 507-528
4. 2 Mixture with Participation of Vibrationally Excited Molecules Combust., Explosion, Shock Waves 1994, 30, 571-581
5. Baulch, D. L. Evaluated Kinetic Data for Combustion Modeling: Supplement II J. Phys. Chem. Ref. Data 2005, 34, 757-1397 (Pubitemid 44383834)
6. 2 J. Chem. Phys. 1987, 86, 5670-5675
7. 2 = OH + H J. Chem. Phys. 1988, 88, 6982-6990
8. 2 and H + HCl J. Phys. Chem. A 1997, 101, 6280-6292 (Pubitemid 127585049)
9. 2 J. Phys. Chem. A 2000, 104, 2308-2325
10. 3A) from Accurate an Initio Data with Inclusion of Long-Range Interactions J. Chem. Phys. 2004, 121, 8861-8868
11. 2 Reaction on the New Potential Energy Surfaces for the Two Lowest States Comp. Theor. Chem. 2012, 986, 25-29
12. 2 in the Mesosphere Geophys. Res. Lett. 2001, 28, 2157-2160 (Pubitemid 32596227)
13. 2 as a Source of OH in the Mesosphere Geophys. Res. Lett. 2004, 31, L04106/1-L04106/4
14. 2 Reaction Astrophys. J. 2005, 629, 305-310 (Pubitemid 41695040)
15. 6 J. Chem. Phys. 1967, 46, 490-501
16. 2 = OH + H J. Chem. Phys. 1967, 47, 4241-4246
17. 4 J. Chem. Phys. 1969, 50, 2512-2516
18. 2, and HD J. Chem. Phys. 1985, 82, 1291-1297
19. 2 Obtained by the Resonance-Absorption of O-Atoms and H-Atoms Combust. Flame 1987, 70, 267-279 (Pubitemid 18533398)
20. 2 over Wide Temperature Ranges J. Chem. Phys. 1987, 87, 6988-6994
21. 2 = OD + D by the Flash Photolysis-Shock Tube Technique over the Temperature Range 825-2487K: The H2 to D2 Isotope Effects J. Chem. Phys. 1989, 90, 189-198
22. 2 at Low Temperatures J. Chem. Phys. 1989, 90, 183-188
23. 2-Ar Mixtures Chem. Phys. Lett. 1989, 28, 4358-4366
24. 3P) + HD J. Chem. Phys. 1990, 92, 7382-7393
25. 2 = OH + H Combust. Flame 1990, 82, 445-447
26. 2 = OD + D by Kinetic Laser Absorption Spectroscopy in Shock Waves Chem. Phys. Lett. 1993, 207, 69-74
27. 2 = OH + H Reaction Determined via Shock Tube-Laser Absorption Spectroscopy Chem. Phys. Lett. 1995, 242, 279-284
28. 2 at High Temperature by Resonance Absorption Measurements of O Atoms Int. J. Chem. Kinet. 2000, 32, 686-695
29. 2 → OH + H Reaction using Atomic Oxygen Resonance Fluorescence and the Air Afterglow Techniques Can. J. Chem. 1975, 53, 3531-3541
30. 2 = OH + H J. Chem. Phys. 1981, 74, 4984-4996
31. 2 = OH + H. II. Collinear Exact Quantum and Quasiclassical Reaction Probabilities J. Chem. Phys. 1982, 76, 3563-3582
32. Garrett, B. C.; Truhlar, D. G.; Bowman, J. M.; Wagner, A. F.; Robie, D.; Arepalli, S.; Presser, N.; Gordon, R. J. An Initio Prediction and Experimental Confirmation of Large Tunneling Contributions to Rate Constants and Kinetic Isotope Effects for Hydrogen Atom Transfer Reactions J. Am. Chem. Soc. 1986, 108, 3515-3516
33. 2(n = 0,1) OH(n = 0,1) + H J. Phys. Chem. 1986, 90, 4305-4311
34. 2 = OH + H and Isotopic Analogs Int. J. Quantum Chem. 1986, 29, 1463-1482
35. 2 = OH + H J. Chem. Phys. 1987, 87, 1892-1894
36. 2(v=1) Chem. Phys. Lett. 2000, 332, 243-250
37. 2 Reaction: Comparison of Excitation Function with Accurate Quantum Reactive Scattering Calculations J. Chem. Phys. 2003, 118, 1585-1588
38. 2 = OH + H Reaction J. Chem. Phys. 2003, 119, 195-199
39. 2 Reaction J. Chem. Phys. 2003, 119, 12360-12371
40. 2(v=0-3,j=0) = OH + H Reaction Using Benchmark Potential Surfaces J. Chem. Phys. 2004, 120, 4316-4323
41. 3P) + HD = OH + D; OD + H Reactions J. Chem. Phys. 2004, 121, 11038-11044 (Pubitemid 40020639)
42. 2 = OH + H Reaction J. Chem. Phys. 2004, 121, 6346-6352
43. 2 Collisions by van der Waals Interactions J. Chem. Phys. 2005, 123, 144308/1-144308/7
44. 2 System J. Chem. Phys. 2006, 124, 244307/1-244307/8
45. 2 Reaction at Low Temperatures: Comparison of Quasiclassical Trajectory with Quantum Scattering Calculations J. Chem. Phys. 2006, 124, 074308/1-074308/8
46. 2 J. Phys. Chem. A 2006, 110, 1327-1341 (Pubitemid 43235701)
47. 2) + D Nat. Chem. 2013, 5, 315-319
48. 2 van der Waals Well Phys. Chem. Chem. Phys. 2006, 8, 4420-4426
49. 2 = OH + H Chem. Phys. Lett. 2006, 418, 250-254
50. 2 = OH + H: A Revisted Study J. Comput. Chem. 2011, 32, 3520-3525
51. Miller, W. H. Semi-Classical Theory for Non-Separable Systems:. Construction of "Good" Action-Angle Variables for Reaction Rate Constants Faraday Discuss. Chem. Soc. 1977, 62, 40-46
52. Miller, W. H.; Hernandez, R.; Handy, N. C.; Jayatilaka, D.; Willets, A. Ab Initio Calculation of Anharmonic Constants for a Transition-State, with Application to Semiclassical Transition-State Tunneling Probabilities Chem. Phys. Lett. 1990, 172, 62-68
53. Nguyen, T. L.; Stanton, J. F.; Barker, J. R. A Practical Implementation of Semi-Classical Transition State Theory for Polyatomics Chem. Phys. Lett. 2010, 499, 9-15
54. 2O + H and Isotopologues J. Phys. Chem. A 2011, 115, 5118-5126
55. Nguyen, T. L.; Barker, J. R. Sums and Densities of Fully Coupled Anharmonic Vibrational States: A Comparison of Three Practical Methods J. Phys. Chem. A 2010, 114, 3718-3730
56. Barker, J. R.; Ortiz, N. F.; Preses, J. M.; Lohr, L. L.; Maranzana, A.; Stimac, P. J.; Nguyen, T. L.; Kumar, T. J. D. Multiwell-2014.1 Software; University of Michigan: Ann Arnor, MI, United States, 2011; http://aoss.engin. umich.edu/multiwell/.
57. Tajti, A.; Szalay, P. G.; Csaszar, A. G.; Kallay, M.; Gauss, J.; Valeev, E. F.; Flowers, B. A.; Vazquez, J.; Stanton, J. F. HEAT: High Accuracy Extrapolated Ab Initio Thermochemistry J. Chem. Phys. 2004, 121, 11599-11613 (Pubitemid 40044263)
58. Bomble, Y. J.; Vazquez, J.; Kallay, M.; Michauk, C.; Szalay, P. G.; Csaszar, A. G.; Gauss, J.; Stanton, J. F. High-Accuracy Extrapolated Ab Initio Thermochemistry. II. Minor Improvements to the Protocol and a Vital Simplification J. Chem. Phys. 2006, 125, 064108/1-064108/8
59. Harding, M. E.; Vazquez, J.; Ruscic, B.; Wilson, A. K.; Gauss, J.; Stanton, J. F. High-Accuracy Extrapolated Ab Initio Thermochemistry. III. Additional Improvements and Overview J. Chem. Phys. 2008, 128, 114111/1-114111/15
60. 2O Reaction and Isotopologues J. Phys. Chem. A 2013, 117, 2678-2686
61. 2O = HF + OH Reaction J. Phys. Chem. A 2013, 117, 8864-8872
62. 3 Calculated Using ab Initio Semiclassical Transition-State Theory J. Phys. Chem. A 2012, 116, 6408-6419
63. Weston, R. E.; Nguyen, T. L.; Stanton, J. F.; Barker, J. R. HO + CO Reaction Rates and H/D Kinetic Isotope Effects: Master Equation Models with an Initio SCTST Rate Constants J. Phys. Chem. A 2013, 117, 821-835
64. Nguyen, T. L.; Xue, B. C.; Weston, R. E.; Barker, J. R.; Stanton, J. F. Reaction of HO with CO: Tunneling is Indeed Important J. Phys. Chem. Lett. 2012, 3, 1549-1553
65. 2 and the Distribution of Vibrational Energy in the Product OH J. Chem. Phys. 1978, 68, 2831-2843
66. Almlof, J.; Taylor, P. R. General Constraction of Gaussian-Basis Sets. 1. Atomic Natural Orbitals for 1st-Row and 2nd-Row Atoms J. Chem. Phys. 1987, 86, 4070-4077
67. Almlof, J.; Taylor, P. R. General Constraction of Gaussian-Basis Sets. 2. Atomic Natural Orbitals and the Calculation of Atomic and Molecular-Properties J. Chem. Phys. 1990, 92, 551-560
68. McCaslin, L. M.; Stanton, J. F. Calculation of Fundamental Frequencies for Small Polyatomic Molecules: A Comparison of Correlation-Consistent and Atomic Natural Orbital Basis Sets Mol. Phys. 2013, 111, 1492-1496
69. Mills, I. M. Vibration-Rotation Structure in Asymmetric-and Symmetric-Top Molecules. In Molecular Spectroscopy: Modern Research; Rao, K. N.; Mathews, C. W., Eds.; Academic Press: New York, 1972; Vol. 1, p 115.
70. NIST Computational Chemistry Comparison and Benchmark Database, NIST Standard Reference Database Number 101, Release 16a, August 2012, Johnson, R. D., III, Ed., http://cccbdb.nist.gov/ (accessed January 10, 2013).
71. 2 J. Chem. Phys. 1985, 82, 1866-1872
72. Stanton, J. F.; Gauss, J.; Harding, M. E.; Szalay, P. G.; Auer, w. c. f. A. A.; Bartlett, R. J.; Benedikt, U.; Berger, C.; Bernholdt, D. E.; Bomble, Y. J. CFOUR, Coupled-Cluster Techniques for Computational Chemistry, The University of Texas: Austin, TX, United States and University of Mainz: Rhineland Palatinate, Germany, 2009.
73. Kállay, M.; Rolik, Z.; Ladjánszki, I.; Szegedy, L.; Ladòczki, B.; Csontos, J.;; Kornis, B. Mrcc, a Quantum Chemical Program Suite. See also
74. Kállay, M.; Rolik, Z. J. Chem. Phys. 2011, 135, 104111; see as well as Www.Mrcc.Hu.
75. Ruscic, B.; Pinzon, R. E.; Morton, M. L.; von Laszevski, G.; Bittner, S. J.; Nijsure, S. G.; Amin, K. A.; Minkoff, M.; Wagner, A. F. Introduction to Active Thermochemical Tables: Several "Key" Enthalpies of Formation Revisited J. Phys. Chem. A 2004, 108, 9979-9997
76. Ruscic, B.; Pinzon, R. E.; von Laszevski, G.; Kodeboyina, D.; Burcat, A.; Leahy, D.; Montoya, D.; Wagner, A. F. Active Thermochemical Tables: Thermochemistry for the 21st Century J. Phys. Conf. Ser. 2005, 16, 561-570 (Pubitemid 41263288)
77. Ruscic, B. Updated Active Thermochemical Tables (ATcT) Values Based on ver. 1.110 of the Thermochemical Network (2012); available at ATcT.anl.gov.
78. Bell, R. P. The Tunnel Effect in Chemistry; Chapman & Hall: London and New York, 1980.
79. 2O + H J. Chem. Phys. 1982, 77, 3516-3522