Recrossing and Tunneling in the Kinetics Study of the OH + CH4 → H2O + CH3 Reaction

Journal of Physical Chemistry B

Volumn 120, Issue 8, 2016, Pages 1418-1428

  Suleimanov, Yury V ^a,b   Espinosa Garcia, J ^c  

^a Massachusetts Institute of Technology   (United States)

^b CYPRUS INSTITUTE   (Cyprus)

^c UNIVERSITY OF EXTREMADURA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

ABSTRACTING; CARRIER MOBILITY; ELECTRONIC STATES; ISOTOPES; KINETICS; MOLECULAR DYNAMICS; MOLECULAR PHYSICS; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; QUANTUM THEORY; RATE CONSTANTS; TEMPERATURE; UNCERTAINTY ANALYSIS;

ASYMMETRIC REACTION; HYDROGEN ABSTRACTION REACTION; KINETIC ISOTOPE EFFECTS; LOWEST VIBRATIONAL FREQUENCIES; QUANTUM TUNNELING EFFECTS; THEORETICAL CALCULATIONS; THERMAL RATE CONSTANT; VARIATIONAL TRANSITION STATE THEORY;

REACTION KINETICS;

EID: 84959883600     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/acs.jpcb.5b02103     Document Type: Article

References (99)

1. Garrett, B. C.; Truhlar, D. G. Criterion of Minimum State Density in the Transition State Theory of Bimolecular Reactions J. Chem. Phys. 1979, 70, 1593-1598
2. Garrett, B. C.; Truhlar, D. G. Generalized Transition State Theory. Classical Mechanical Theory and Applications to Collinear Reactions of Hydrogen Molecules J. Phys. Chem. 1979, 83, 1052-1079
3. Garrett, B. C.; Truhlar, D. G. Correction. Generalized Transition State Theory. Classical Mechanical Theory and Applications to Collinear Reactions of Hydrogen Molecules J. Phys. Chem. 1979, 83, 3058-3058
4. Garrett, B. C.; Truhlar, D. G. Generalized Transition State Theory. Quantum Effects for Collinear Reactions of Hydrogen Molecules and Isotopically Substituted Hydrogen Molecules J. Phys. Chem. 1979, 83, 1079-1112
5. Garrett, B. C.; Truhlar, D. G. Errata. Generalized Transition State Theory. Quantum Effects for Collinear Reactions of Hydrogen Molecules and Isotopically Substituted Hydrogen Molecules J. Phys. Chem. 1980, 84, 682-686
6. Garrett, B. C.; Truhlar, D. G. Addition and Correction. Generalized Transition State Theory. Quantum Effects for Collinear Reactions of Hydrogen Molecules J. Phys. Chem. 1983, 87, 4553-4553
7. Bowman, J. M.; Schatz, G. C. Theoretical Studies of Polyatomic Bimolecular Reaction Dynamics Annu. Rev. Phys. Chem. 1995, 46, 169-195
8. Althorpe, S. C.; Clary, D. C. Quantum Scattering Calculations on Chemical Reactions Annu. Rev. Phys. Chem. 2003, 54, 493-529
9. Meyer, H.-D.; Manthe, U.; Cederbaum, L. S. The Multi-configurational Time-Dependent Hartree Approach Chem. Phys. Lett. 1990, 165, 73-78
10. Manthe, U.; Meyer, H.-D.; Cederbaum, L. S. Wave-packet Dynamics within the Multiconfiguration Hartree Framework: General Aspects and Application to NOCl J. Chem. Phys. 1992, 97, 3199-3213
11. Craig, I. R.; Manolopoulos, D. E. Quantum Statistics and Classical Mechanics: Real Time Correlation Functions from Ring Polymer Molecular Dynamics J. Chem. Phys. 2004, 121, 3368-3373
12. Craig, I. R.; Manolopoulos, D. E. Chemical Reaction Rates from Ring Polymer Molecular Dynamics J. Chem. Phys. 2005, 122, 084106
13. Craig, I. R.; Manolopoulos, D. E. A Refined Ring Polymer Molecular Dynamics Theory of Chemical Reaction Rates J. Chem. Phys. 2005, 123, 034102
14. 2II) Radical Produced by the Pulse Radiolysis of Water Vapor Int. J. Chem. Kinet. Symp. 1975, 1, 289-299
15. Sworski, T.; Hochandel, C. J.; Ogren, P. J. Flash Photolysis of Water Vapor in Methane. Hydrogen and Hydroxyl Yields and Rate Constants for Methyl Reactions with Hydrogen and Hydroxyl J. Phys. Chem. 1980, 84, 129-134
16. 3 from 298 to 1020 K J. Phys. Chem. 1980, 84, 3126-3130
17. 2) J. Chem. Soc., Faraday Trans. 2 1981, 77, 1949-1962
18. Jeong, K. M.; Kaufman, F. Kinetics of the Reaction of Hydroxyl Radical with Methane and with Nine Chlorine- and Fluorine-substituted Methanes. 1. Experimental Results, Comparisons, and Applications J. Phys. Chem. 1982, 86, 1808-1815
19. Cohen, N. The Use of Transition-state Theory to Extrapolate Rate Coefficients for Reactions of OH with Alkanes Int. J. Chem. Kinet. 1982, 14, 1339-1362
20. Fairchild, P. W.; Smith, G. P.; Crosley, D. R. A Laser Pyrolysis/laser Fluorescence Technique for Combustion Chemical Kinetics 19th Symp. Int. Combust. 1982, 107-115
21. 3 J. Phys. Chem. 1984, 88, 1222-1226
22. Jonah, C. D.; Mulac, W. A.; Zeglinski, P. Rate Constants for the Reaction of OH + CO, OD + CO, and OH + Methane as a Function of Temperature J. Phys. Chem. 1984, 88, 4100-4104
23. 2O over 300-1500 K 20th Symp. Int. Combust. 1985, 703-713
24. Cohen, N. Semi-empirical Transition State Theory Calculations for Reactions of OH with Alkanes 20th Symp. Int. Combust. 1985, 31-38
25. 8 J. Phys. Chem. 1985, 89, 1269-1278
26. Vaghjiani, G. L.; Ravishankara, A. R. New Measurements of the Rate Coefficient for the Reaction of OH with Methane Nature, London 1991, 350, 406-409
27. Finlayson-Pitts, B. J.; Ezell, M. J.; Jayaweera, T. M.; Berko, H. N.; Lai, C. C. Kinetics of the Reactions of OH with Methyl Chloroform and Methane: Implications for Global Tropospheric OH and the Methane Budget Geophys. Res. Lett. 1992, 19, 1371-1374
28. Dunlop, J. R.; Tully, F. P. A Kinetic Study of OH Reactions with Methane and Perdeuterated Methane J. Phys. Chem. 1993, 97, 11148-11150
29. 6 (298 ≥ T/K ≥ 138) J. Chem. Soc., Faraday Trans. 1993, 84, 631-638
30. Finlayson-Pitts, B. J.; Hernandez, S. K.; Berko, H. N. A New Dark Source of the Gaseous Hydroxyl Radical for Relative Rate Measurements J. Phys. Chem. 1993, 97, 1172-1177
31. 4 reaction J. Chim. Phys. 1994, 91, 473-487
32. Gierczak, T.; Talukdar, S.; Herndon, S.; Vaghjiani, G. L.; Ravishankara, A. R. Rate Coefficients for the Reactions of Hydroxyl Radicals with Methane and Deuterated Methanes J. Phys. Chem. 1997, 101, 3125-3134
33. Bonard, A.; Daele, V.; Delfau, J. L.; Vovelle, C. Kinetics of OH Radical Reactions with Methane in the Temperature Range 295-660 K and with Dimethyl Ether and Methyl-tert-butyl Ether in the Temperature Range 295-618 K J. Phys. Chem. A 2002, 106, 4384-4389
34. 8 J. Phys. Chem. A 2004, 108, 10464-10472
35. 3Cl J. Phys. Chem. A 2006, 110, 141
36. 3O + NO J. Phys. Chem. A 2005, 109, 1857-1863
37. Rust, F.; Stevens, C. M. Carbon Kinetic Isotope Effect in the Oxidation of Methane by Hydroxyl Int. J. Chem. Kinet. 1980, 12, 371-377
38. 4 with OH J. Geophys. Res. 1987, 92, 2195-2199
39. Cantrell, C. A.; Shetter, R. E.; NcDaniel, A. J.; Calvert, J. G.; Davidson, J. A.; Lowe, D. C.; Tyler, S. C.; Cicerone, R. J.; Greenberg, J. P. Carbon Kinetic Isotope Effect in the Oxidation of Methane by the Hydroxyl Radical J. Geophys. Res. 1990, 95, 22455-22462
40. 4 J. Phys. Chem. 1993, 97, 8564-8566
41. 2, OH et F Can. J. Chem. 1985, 63, 1447-1456
42. 3O J. Phys. Chem. 1990, 94, 7467-7471
43. 3 J. Chem. Phys. 1990, 93, 1761-1769
44. 4 by OH J. Chem. Phys. 1993, 98, 8852-8858
45. 4 at 223-2400 K J. Chem. Phys. 1993, 99, 1013-1027
46. 4 J. Chem. Phys. 1993, 99, 3542-3552
47. Hu, W.-P.; Liu, Y.-P.; Truhlar, D. G. Variational Transition State Theory and Semiclassical Tunneling Calculations with Interpolated Corrections: A New Approach to Interfacing Electronic Structure Theory and Dynamics for Organic Reactions J. Chem. Soc., Faraday Trans. 2 1994, 90, 1715-1725
48. Basch, H.; Hoz, S. Ab Initio Study of Hydrogen Abstraction Reactions J. Phys. Chem. A 1997, 101, 4416-4431
49. Skokov, S.; Wheeler, R. A. Study of Hydrogen Abstraction Reactions by Density-Functional Methods Chem. Phys. Lett. 1997, 271, 251-258
50. 2O Reaction J. Chem. Phys. 1994, 101, 5756-5771
51. 2O Reaction Chem. Phys. Lett. 1995, 240, 571-577
52. Korchowiec, J.; Kawakara, S.-I.; Matsumura, K.; Uchimaru, T.; Sugie, M. Hydrogen Abstraction from Methane and Hydrofluoromethanes by •OH Radical: Modified GAUSSIAN-2 Study J. Phys. Chem. A 1999, 103, 3548-3553
53. 4 + OH J. Chem. Phys. 2000, 112, 5731-5739
54. 3 +HOD as a Test of Current Direct Dynamics Computational Methods to Determine Variational Transition-state Rate Constants. I J. Chem. Phys. 2001, 114, 2154-2165
55. Bravo-Perez, G.; Alvarez-Idaboy, J. R.; Jimenez, A. G.; Cruz-Torres, A. Quantum Chemical and Conventional TST Calculations of Rate Constants for the OH + Alkane Reaction Chem. Phys. 2005, 310, 213-223
56. Sage, A. M.; Donahue, N. M. Deconstructing Experimental Rate Constant Measurements: Obtaining Intrinsic Reaction Parameters, Kinetic Isotope Effects, and Tunneling Coefficients from Kinetic Data for OH + Methane, Ethane and Cyclohexane J. Photochem. Photobiol. 2005, 176, 238-249
57. 2O + Alkyl Reaction Class: An Application of the Reaction Class Transition State Theory J. Phys. Chem. A 2006, 110, 473-484
58. 13C Kinetic Isotope Effect with Emphasis on the Effects of Coordinate System and Torsional Treatment J. Phys. Chem. A 2007, 111, 11706-11717
59. 2O Reaction: Torsional Anharmonicity and Kinetic Isotope Effect J. Chem. Phys. 2012, 137, 214306
60. 2O J. Chem. Phys. 2013, 138, 221103
61. 3 Reaction: A Six-dimensional Study J. Chem. Phys. 2014, 140, 084307
62. Espinosa-Garcia, J.; Corchado, J. C. QCT Dynamics Study of the Reaction of Hydroxyl Radical and Methane Using a New Ab initio Fitted Full-dimensional Analytical Potential Energy Surface Theor. Chem. Acc. 2015, 134, 6(1-10)
63. Lynch, B. J.; Fast, P. L.; Harris, M.; Truhlar, D. G. Adiabatic Connection for Kinetics J. Phys. Chem. A 2000, 104, 4811-4815
64. Karton, A.; Tarnopolsky, A.; Lamere, J.-F.; Schatz, G. C.; Martin, J. K. L. Highly Accurate First-Principles Benchmark Data Sets for the Parametrization and Validation of Density Functional and Other Approximate Methods. Derivation of a Robust, Generally Applicable, Double-Hybrid Functional for Thermochemistry and Thermochemical Kinetics J. Phys. Chem. A 2008, 112, 12868-12886
65. 4 Hydrogen Abstraction Reaction at Hyperthermal Collision Energies Phys. Chem. Chem. Phys. 2014, 16, 8428-8433
66. Garrett, B. C.; Truhlar, D. G. Generalized Transition State Theory. Bond Energy-Bond Order Method for Canonical Variational Calculations with Application to Hydrogen Atom Transfer Reactions J. Am. Chem. Soc. 1979, 101, 4534-4548
67. Truhlar, D. G.; Isaacson, A. D.; Garrett, B. C. Generalized Transition State Theory. In The Theory of Chemical Reactions; Baer, M., Ed.; CRC: Boca Raton, FL, 1985; Vol. 4.
68. JANAF Thermochemical Tables, 3 rd ed.; Chase, M. W., Jr.; Davies, C. A.; Downey, J. R.; Frurip, D. J.; McDonald, R. A.; Syverud, A. N., Eds.; National Bureau of Standards: Washington, D.C., 1985; Vol. 14.
69. Jackels, C. F.; Gu, Z.; Truhlar, D. G. Reaction Path Potential and Vibrational Frequencies in Terms of Curvilinear Internal Coordinates J. Chem. Phys. 1995, 102, 3188-3201
70. Natanson, G. A.; Garrett, B. C.; Truong, T. N.; Joseph, T.; Truhlar, D. G. The Definition of Reaction Coordinates for Reaction-path Dynamics J. Chem. Phys. 1991, 94, 7875-7892
71. 2 J. Phys. Chem. A 1997, 101, 3808-3814
72. Truhlar, D. G. A Simple Approximation for the Vibrational Partition Function of a Hindered Internal Rotation J. Comput. Chem. 1991, 12, 266-270
73. Fernandez-Ramos, A.; Truhlar, D. G. Improved Algorithm for Corner-cutting Tunneling Calculations J. Chem. Phys. 2001, 114, 1491-1496
74. Garrett, B. C.; Truhlar, D. G. A Least-action Variational Method for Calculating Multidimensional Tunneling Probabilities for Chemical Reactions J. Chem. Phys. 1983, 79, 4931-4938
75. Meana-Pañeda, R.; Truhlar, D. G.; Fernandez-Ramos, A. Least-Action Tunneling Transmission Coefficient for Polyatomic Reactions J. Chem. Theor. Comput. 2010, 6, 6-17
76. 2 Reaction Mol. Phys. 2015, 113, 160-175
77. Allison, T. C.; Truhlar, D. G. Modern Methods for Multidimensional Dynamics Computations in Chemistry; Thompson, D. L., Ed.; Word Scientific: Singapore, 1998; pp 618-712.
78. Zheng, J.; Zhang, S.; Lynch, B. J.; Corchado, J. C.; Chuang, Y.-Y.; Fast, P. L.; Hu, W.-P.; Liu, Y.-P.; Lynch, G. C.; Nguyen, K. A.; Truhlar, D. G. POLYRATE-2010-A; University of Minnesota: Minneapolis, MN, 2010.
79. Chandler, D.; Wolynes, P. G. Exploiting the Isomorphism between Quantum Theory and Classical Statistical Mechanics of Polyatomic Fluids J. Chem. Phys. 1981, 74, 4078-4095
80. Collepardo-Guevara, R.; Suleimanov, Y. V.; Manolopoulos, D. E. Bimolecular Chemical Reaction Rates from Ring Polymer Molecular Dynamics J. Chem. Phys. 2009, 130, 174713
81. 2010, 133, 049902.
82. 3 J. Chem. Phys. 2011, 134, 044131
83. 2 → MuH + H J. Phys. Chem. Lett. 2012, 3, 493-497
84. Suleimanov, Y. V. Surface Diffusion of Hydrogen on Ni(100) from Ring Polymer Molecular Dynamics J. Phys. Chem. C 2012, 116, 11141-11153
85. Suleimanov, Y. V.; Allen, J. W.; Green, W. H. RPMDrate: Bimolecular Chemical Reaction Rates for Ring Polymer Molecular Dynamics Comput. Phys. Commun. 2013, 183, 833-840
86. 3 Reaction: Contributions of Quantum Effects J. Phys. Chem. Lett. 2013, 4, 48-52
87. 4 Reactions from Ring Polymer Molecular Dynamics J. Chem. Phys. 2013, 138, 094307
88. 2 Reaction Phys. Chem. Chem. Phys. 2013, 15, 3655-3665
89. 3 Hydrogen Abstraction Reaction J. Phys. Chem. A 2014, 118, 554-560
90. 4 Hydrogen Abstraction Reaction: The Role of Anharmonicity, Recrossing Effects and Quantum Mechanical Tunneling J. Phys. Chem. A 2014, 118, 3243-3252
91. 3 J. Phys. Chem. A 2014, 118, 1989-1996
92. 2 → HX + H (X = N, O) J. Phys. Chem. Lett. 2014, 5, 700-705
93. de Tudela, R. P.; Suleimanov, Y. V.; Richardson, J. O.; Green, W. H.; Rábanos, V. S.; Aoiz, F. J. Stress Test for Quantum Dynamics Approximations: Deep Tunneling in the Muonium Exchange Reaction D + HMu → DMu + H J. Phys. Chem. Lett. 2014, 5, 4219-4224
94. 2 Reaction Phys. Chem. Chem. Phys. 2014, 16, 2920-2927
95. 1D)) J. Chem. Phys. 2014, 141, 244103
96. Richardson, J. O.; Althorpe, S. C. Ring-polymer Molecular Dynamics Rate-theory in the Deep-tunneling Regime: Connection with Semiclassical Instanton Theory J. Chem. Phys. 2009, 131, 214106
97. 2 + Cl Hydrogen Abstraction Reaction J. Phys. Chem. A 2006, 110, 589-599
98. Lin, H.; Zhao, Y.; Ellingson, B. A.; Pu, J.; Truhlar, D. G. Temperature Dependence of Carbon-13 Kinetic Isotope Effects of Importance to Global Climate Change J. Am. Chem. Soc. 2005, 127, 2830-2831
99. 4 + H Reaction: Calibration and Calculations of Rate Constants and Kinetic Isotope Effects by Variational Transition State Theory and Semiclassical Tunneling Calculations J. Chem. Phys. 1987, 87, 7036-7049