Quasiclassical trajectory calculations of the rate constant of the OH + HBr → Br + H2O reaction using a full-dimensional ab initio potential energy surface over the temperature range 5 to 500 k

Journal of Physical Chemistry Letters

Volumn 5, Issue 4, 2014, Pages 706-712

  De Oliveira Filho, Antonio G S ^a,b   Ornellas, Fernando R ^a   Bowman, Joel M ^b  

^a UNIVERSITY OF SÃO PAULO   (Brazil)

^b EMORY UNIVERSITY   (United States)

Author keywords

ab initio calculations; atmospheric chemistry; chemical kinetics; non Arrhenius behavior; potential energy surfaces; quasiclassical trajectory calculation; reaction rate constant

Indexed keywords

EID: 84894590894     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz5000325     Document Type: Article

References (82)

1. Yung, Y. L.; Pinto, J. P.; Watson, R. T.; Sander, S. P. Atmospheric Bromine and Ozone Perturbations In the Lower Stratosphere J. Atmos. Sci. 1980, 37, 339-353
2. Wayne, R. P. Chemistry of Atmospheres; Oxford University Press: Oxford, 2000.
3. Takacs, G. A.; Glass, G. P. Reactions of Hydrogen Atoms and Hydroxyl Radicals With Hydrogen Bromide J. Phys. Chem. 1973, 77, 1060-1064
4. 2 and Hydrogen and Deuterium Halides J. Chem. Soc., Faraday Trans. 2 1974, 8, 1045-1056
5. 2Π) J. Chem. Soc., Faraday Trans. 2 1981, 77, 1949-1962
6. Jourdain, J. L.; Lebras, G.; Combourieu, J. EPR Determination of Absolute Rate Constants For the Reactions of H and OH Radicals with Hydrogen Bromide Chem. Phys. Lett. 1981, 78, 483-487
7. Ravishankara, A. R.; Wine, P. H.; Wells, J. R. The OH + HBr Reaction Revisited J. Chem. Phys. 1985, 83, 447-448
8. 2O + Br Chem. Phys. Lett. 1979, 63, 479-484
9. Sims, I. R.; Smith, I. W. M.; Clary, D. C.; Bocherel, P.; Rowe, B. R. Ultra-Low Temperature Kinetics of Neutral-Neutral Reactions-New Experimental and Theoretical Results For OH + HBr Between 295 and 23 K J. Chem. Phys. 1994, 101, 1748-1751
10. Atkinson, D. B.; Jaramillo, V. I.; Smith, M. A. Low-Temperature Kinetic Behavior of the Bimolecular Reaction OH + HBr (76-242 K) J. Phys. Chem. A 1997, 101, 3356-3359
11. Jaramillo, V. I.; Smith, M. A. Temperature-Dependent Kinetic Isotope Effects in the Gas-Phase Reaction: OH + HBr J. Phys. Chem. A 2001, 105, 5854-5859
12. 2O + Br Int. J. Chem. Kinet. 2002, 34, 339-344
13. Mullen, C.; Smith, M. A. Temperature Dependence and Kinetic Isotope Effects for the OH + HBr Reaction and H/D Isotopic Variants at Low Temperatures (53-135 K) Measured Using a Pulsed Supersonic Laval Nozzle Flow Reactor J. Phys. Chem. A 2005, 109, 3893-3902
14. Bedjanian, Y.; Riffault, V.; Le Bras, G.; Poulet, G. Kinetic Study of the Reactions of OH and OD with HBr and DBr J. Photochem. Photobiol. A 1999, 128, 15-25
15. Smith, I. W. M. Reactions at Very Low Temperatures: Gas Kinetics at a New Frontier Angew. Chem., Int. Ed. 2006, 45, 2842-2861
16. Sabbah, H.; Biennier, L.; Sims, I. R.; Georgievskii, Y.; Klippenstein, S. J.; Smith, I. W. M. Understanding Reactivity at Very Low Temperatures: The Reactions of Oxygen Atoms with Alkenes Science 2007, 317, 102-105
17. Clary, D. C.; Stoecklin, T. S.; Wickham, A. G. Rate Constants for Chemical Reactions of Radicals at Low Temperatures J. Chem. Soc., Faraday Trans. 1993, 89, 2185-2191
18. Clary, D. C.; Nyman, G.; Hernandez, R. Mode Selective Chemistry in the Reactions of OH with HBr and HCl J. Chem. Phys. 1994, 101, 3704-3714
19. 2Π) + HBr Reactions: Energy Partitioning and Rate Constants J. Chem. Phys. 1996, 105, 9897-9911
20. 2O + Br → HO + HBr Reactions. A Comparison of Two Reduced Dimensionality Approaches Phys. Chem. Chem. Phys. 1999, 1, 1191-1196
21. 2O + Br J. Phys. Chem. A 2001, 105, 7707-7712
22. Georgievskii, Y.; Klippenstein, S. J. Long-Range Transition State Theory J. Chem. Phys. 2005, 122, 194103
23. 2O → HF + OH Reaction. Definitive Predictions. Comparison with Popular Density Functional Methods Phys. Chem. Chem. Phys. 2012, 14, 10891-10895
24. 2O → HF + HO Reaction J. Chem. Phys. 2012, 137, 094304
25. 2O → HF + OH Reaction J. Chem. Phys. 2013, 138, 074309
26. 2O → HF + HO Chem. Sci. 2013, 4, 629-632
27. 2O → HF + OH J. Am. Chem. Soc. 2013, 135, 982-985
28. 2O J. Chem. Phys. 2013, 139, 074302
29. 2O → HCl + OH Forward and Reverse Reactions J. Chem. Phys. 2013, 139, 041101
30. 2O (X = F, Cl, and Br) Interactions J. Chem. Phys. 2013, 138, 141102
31. 3P), and Cl) Reactions J. Am. Chem. Soc. 2013, 135, 15251-15256
32. Adler, T. B.; Knizia, G.; Werner, H.-J. A Simple and Efficient CCSD(T)-F12 Approximation J. Chem. Phys. 2007, 127, 221106
33. Knizia, G.; Adler, T. B.; Werner, H.-J. Simplified CCSD(T)-F12 Methods: Theory and Benchmarks J. Chem. Phys. 2009, 130, 054104
34. Werner, H.-J.; Knizia, G.; Manby, F. R. Explicitly Correlated Coupled Cluster Methods with Pair-Specific Geminals Mol. Phys. 2011, 109, 407-417
35. Peterson, K. A.; Adler, T. B.; Werner, H.-J. Systematically Convergent Basis Sets for Explicitly Correlated Wavefunctions: The Atoms H, He, B-Ne, and Al-Ar J. Chem. Phys. 2008, 128, 084102
36. Peterson, K. A.; Krause, C.; Stoll, H.; Hill, J. G.; Werner, H.-J. Application of Explicitly Correlated Coupled-Cluster Methods to Molecules Containing Post-3d Main Group Elements Mol. Phys. 2011, 109, 2607-2623
37. Peterson, K. A.; Hill, J. G. in preparation (sets available upon request).
38. Yousaf, K. E.; Peterson, K. A. Optimized Auxiliary Basis Sets for Explicitly Correlated Methods J. Chem. Phys. 2008, 129, 184108
39. Weigend, F.; Köhn, A.; Hättig, C. Efficient Use of the Correlation Consistent Basis Sets in Resolution of the Identity MP2 Calculations J. Chem. Phys. 2002, 116, 3175
40. Weigend, F. A Fully Direct RI-HF Algorithm: Implementation, Optimised Auxiliary Basis Sets, Demonstration of Accuracy and Efficiency Phys. Chem. Chem. Phys. 2002, 4, 4285-4291
41. Peterson, K. A.; Figgen, D.; Goll, E.; Stoll, H.; Dolg, M. Systematically Convergent Basis Sets with Relativistic Pseudopotentials. II. Small-Core Pseudopotentials and Correlation Consistent Basis Sets for the Post-d Group 16-18 Elements J. Chem. Phys. 2003, 119, 11113-11123
42. Braams, B. J.; Bowman, J. M. Permutationally Invariant Potential Energy Surfaces in High Dimensionality Int. Rev. Phys. Chem. 2009, 28, 577-606
43. Xie, Z.; Bowman, J. M. Permutationally Invariant Polynomial Basis for Molecular Energy Surface Fitting via Monomial Symmetrization J. Chem. Theory Comput. 2010, 6, 26-34
44. Raghavachari, K.; Trucks, G. W.; Pople, J. A.; Head-Gordon, M. A Fifth-Order Perturbation Comparison of Electron Correlation Theories Chem. Phys. Lett. 1989, 157, 479-483
45. Watts, J. D.; Gauss, J.; Bartlett, R. J. Coupled-Cluster Methods with Noniterative Triple Excitations for Restricted Open-Shell Hartree-Fock and Other General Single Determinant Reference Functions. Energies and Analytical Gradients J. Chem. Phys. 1993, 98, 8718-8733
46. Dunning, T. H., Jr. Gaussian Basis Sets for Use in Correlated Molecular Calculations. I. The Atoms Boron Through Neon and Hydrogen J. Chem. Phys. 1989, 90, 1007-1023
47. Kendall, R. A.; Dunning, T. H., Jr.; Harrison, R. J. Electron Affinities of the First-Row Atoms Revisited. Systematic Basis Sets and Wave Functions J. Chem. Phys. 1992, 96, 6796-6806
48. Peterson, K. A.; Shepler, B. C.; Figgen, D.; Stoll, H. On the Spectroscopic and Thermochemical Properties of ClO, BrO, IO, and Their Anions J. Phys. Chem. A 2006, 110, 13877-13883
49. Peterson, K. A.; Feller, D.; Dixon, D. A. Chemical Accuracy in Ab Initio Thermochemistry and Spectroscopy: Current Strategies and Future Challenges Theor. Chem. Acc. 2012, 131, 1079
50. 3P) + HBr System J. Chem. Phys. 2012, 136, 174316
51. 3P) + DBr Reactions: Transition-State Theory and Quantum Mechanical Calculations J. Phys. Chem. A 2013, 117, 12703-12710
52. Helgaker, T.; Klopper, W.; Koch, H.; Noga, J. Basis-Set Convergence of Correlated Calculations on Water J. Chem. Phys. 1997, 106, 9639-9646
53. Noga, J.; Bartlett, R. J. The Full CCSDT Model for Molecular Electronic Structure J. Chem. Phys. 1987, 86, 7041-7050
54. Scuseria, G. E.; Schaefer, H. F., III. A New Implementation of the Full CCSDT Model for Molecular Electronic Structure Chem. Phys. Lett. 1988, 152, 382-386
55. Kállay, M.; Surján, P. R. Higher Excitations in Coupled-Cluster Theory J. Chem. Phys. 2001, 115, 2945-2954
56. Kucharski, S. A.; Bartlett, R. J. The Coupled-Cluster Single, Double, Triple, and Quadruple Excitation Method J. Chem. Phys. 1992, 97, 4282-4288
57. Kucharski, S. A.; Bartlett, R. J. Recursive Intermediate Factorization and Complete Computational Linearization of the Coupled-Cluster Single, Double, Triple, and Quadruple Excitation Equations Theor. Chim. Acta 1991, 80, 387-405
58. Oliphant, N.; Adamowicz, L. Coupled-Cluster Method Truncated at Quadruples J. Chem. Phys. 1991, 95, 6645-6651
59. Peterson, K. A.; Dunning, T. H., Jr. Accurate Correlation Consistent Basis Sets for Molecular Core-Valence Correlation Effects: The Second Row Atoms Al-Ar, and the First Row Atoms B-Ne Revisited J. Chem. Phys. 2002, 117, 10548-10560
60. Peterson, K. A.; Yousaf, K. E. Molecular Core-Valence Correlation Effects Involving the Post-d Elements Ga-Rn: Benchmarks and New Pseudopotential-Based Correlation Consistent Basis Sets J. Chem. Phys. 2010, 133, 174116
61. Douglas, M.; Kroll, N. M. Quantum Electrodynamical Corrections to the Fine Structure of Helium Ann. Phys. 1974, 82, 89-155
62. Wilson, A. K.; Woon, D. E.; Peterson, K. A.; Dunning, T. H., Jr. Gaussian Basis Sets for Use in Correlated Molecular Calculations. IX. The Atoms Gallium Through Krypton J. Chem. Phys. 1999, 110, 7667-7676
63. de Jong, W. A.; Harrison, R. J.; Dixon, D. A. Parallel Douglas-Kroll Energy and Gradients in NWChem: Estimating Scalar Relativistic Effects Using Douglas-Kroll Contracted Basis Sets J. Chem. Phys. 2001, 114, 48-53
64. Berning, A.; Schweizer, M.; Werner, H.-J.; Knowles, P. J.; Palmieri, P. Spin-Orbit Matrix Elements for Internally Contracted Multireference Configuration Interaction Wavefunctions Mol. Phys. 2000, 98, 1823-1833
65. 2O → HF + OH Reaction Paths J. Chem. Phys. 2004, 120, 7281-7289
66. Werner, H.-J.; Knowles, P. J. A Second Order Multiconfiguration SCF Procedure with Optimum Convergence J. Chem. Phys. 1985, 82, 5053-5063
67. Knowles, P. J.; Werner, H.-J. An Efficient Second-Order MCSCF Method for Long Configuration Expansions Chem. Phys. Lett. 1985, 115, 259-267
68. Werner, H.-J.; Knowles, P. J.; Manby, F. R.; Schütz, M.; Celani, P.; Knizia, G.; Korona, T.; Lindh, R.; Mitrushenkov, A.; Rauhut, G.; Molpro, version 2010.1, a package of ab initio programs, 2010.
69. Werner, H.-J.; Knowles, P. J.; Knizia, G.; Manby, F. R.; Schütz, M. Molpro: A General-Purpose Quantum Chemistry Program Package Wiley Interdiscip. Rev.: Comput. Mol. Sci. 2012, 2, 242-253
70. MRCC, a string-based quantum chemical program written by M. Kállay. See www.mrcc.hu.
71. Truhlar, D. G.; Muckerman, J. T. In Atom-Molecule Collision Theory: A Guide for the Experimentalist; Bernstein, R. B., Ed.; Plenum Press: New York, 1979; pp 505-566.
72. Peslherbe, G. H.; Wang, H.; Hase, W. L. In Monte Carlo Methods in Chemical Physics; Prigogine, I.; Rice, S. A., Eds.; Advances in Chemical Physics; Wiley, 2007; pp 171-201.
73. Hu, X.; Hase, W. L.; Pirraglia, T. Vectorization of the General Monte Carlo Classical Trajectory Program VENUS J. Comput. Chem. 1991, 12, 1014-1024
74. Hase, W. L.; Duchovic, R. J.; Hu, X.; Komornicki, A.; Lim, K. F.; Lu, D.-H.; Peslherbe, G. H.; Swamy, K. N.; Linde, S. R. V.; Varandas, A. J. C.; Wang, H.; Wolf, R. J. Quantum Chem. Program Exch. Bull. 1996, 16, 671
75. Herzberg, G. Molecular Spectra and Molecular Structure I: Spectra of Diatomic Molecules; Van Nostrand Reinhold: New York, 1950; pp 220.
76. McQuarrie, D. A. Statistical Mechanics; University Science Books: Sausalito, CA, 2000; pp 109.
77. Maillard, J. P.; Chauville, J.; Mantz, A. W. High-Resolution Emission-Spectrum of OH in an Oxyacetylene Flame from 3.7 to 0.9 μ m J. Mol. Spectrosc. 1976, 63, 120-141
78. Truhlar, D. G. Multiple Potential Energy Surfaces for Reactions of Species in Degenerate Electronic States J. Chem. Phys. 1972, 56, 3189-3190
79. 2 J. Chem. Phys. 1979, 71, 2156-2169
80. Tully, J. C. Molecular Dynamics with Electronic Transitions J. Chem. Phys. 1990, 93, 1061-1071
81. 2O Reaction and Isotopologues J. Phys. Chem. A 2013, 117, 2678-2686
82. 3P) Reaction Over the Temperature Range 295 to 701 K J. Phys. Chem. A 2013, 10.1021/jp409344q