Modulations of transition-state control of state-to-state dynamics in the F + H2O → HF + OH reaction

Journal of Physical Chemistry Letters

Volumn 6, Issue 4, 2015, Pages 676-680

  Zhao, Bin ^a   Guo, Hua ^a  

^a UNIVERSITY OF NEW MEXICO   (United States)

Author keywords

mode specificity; product state distribution; reaction dynamics; scattering

Indexed keywords

DYNAMICS; MOLECULAR PHYSICS; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; SCATTERING;

GLOBAL POTENTIAL ENERGY SURFACES; MODE SPECIFICITY; PRODUCT STATE DISTRIBUTIONS; REACTION COORDINATES; REACTION DYNAMICS; STATE-TO-STATE DYNAMICS; VIBRATIONAL EXCITATION; WAVE-PACKET METHOD;

EXCITED STATES;

EID: 84923370402     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/acs.jpclett.5b00071     Document Type: Article

References (51)

1. Truhlar, D. G.; Garrett, B. C.; Klippenstein, S. J. Current Status of Transition-State Theory J. Phys. Chem. 1996, 100, 12771-12800
2. Baer, T.; Hase, W. L. Unimolecular Reaction Dynamics, Theory and Experiments; Oxford University Press: New York, 1996.
3. Polanyi, J. C. Concepts in Reaction Dynamics Acc. Chem. Res. 1972, 5, 161-168
4. 2 → HD + H J. Chem. Phys. 2006, 124, 144311
5. Welsch, R.; Huarte-Larra-aga, F.; Manthe, U. State-to-State Reaction Probabilities within the Quantum Transition State Framework J. Chem. Phys. 2012, 136, 064117
6. 3: Full-Dimensional Quantum Dynamics Calculations and a Sudden Model J. Chem. Phys. 2014, 141, 051102
7. Jiang, B.; Guo, H. Relative Efficacy of Vibrational Vs. Translational Excitation in Promoting Atom-Diatom Reactivity: Rigorous Examination of Polanyi?s Rules and Proposition of Sudden Vector Projection (SVP) Model J. Chem. Phys. 2013, 138, 234104
8. Guo, H.; Jiang, B. The Sudden Vector Projection Model for Reactivity: Mode Specificity and Bond Selectivity Made Simple Acc. Chem. Res. 2014, 47, 3679-3685
9. 2O → HF + OH Reaction Paths J. Chem. Phys. 2004, 120, 7281-7289
10. 2O → DF + OD J. Chem. Phys. 2005, 123, 224307
11. 2O → HF(v,j) + OH(v,j): HF(v, j) Product Quantum State Distributions under Single-Collision Conditions J. Chem. Phys. 2008, 129, 184305
12. 2O → HF + OH J. Chem. Phys. 2009, 131, 054309
13. 2O → HF + OH Reaction. Definitive Predictions. Comparison with Popular Density Functional Methods Phys. Chem. Chem. Phys. 2012, 14, 10891-10895
14. 2O → HF + HO Reaction J. Chem. Phys. 2012, 137, 094304
15. 2O → HF + HO Chem. Sci. 2013, 4, 629-632
16. 2O → HF + OH J. Am. Chem. Soc. 2013, 135, 982-985
17. 2O → HF + OH Reaction J. Chem. Phys. 2013, 138, 074309
18. 2O → HF + OH Reaction: Influence of Barrier Height, Reactant Rotational Excitation, and Isotopic Substitution Chin. J. Chem. Phys. 2013, 26, 627-634
19. 3P), and Cl) Reactions J. Am. Chem. Soc. 2013, 135, 15251-15256
20. 2O (X=F, Cl, Br) Interactions J. Chem. Phys. 2013, 138, 141102
21. 2O → HF + OH Reaction J. Phys. Chem. A 2013, 117, 8864-8872
22. 2O → HF + OH Potential Energy Surfaces from Wells to Barriers Science 2014, 343, 396-399
23. 2O Reaction J. Chem. Phys. 2014, 141, 164316
24. 2 + OH Reaction in Six Dimensions J. Chem. Phys. 1996, 105, 1291-1294
25. 2O in Six Dimensions J. Chem. Phys. 1996, 105, 4881-4884
26. 2O in Six Dimensions J. Phys. Chem. 1996, 100, 13901-13903
27. 2 + OH Abstraction Reaction Phys. Rev. Lett. 2002, 89, 283203
28. 2 + OH Abstraction Reaction J. Chem. Phys. 2006, 125, 133102
29. 2O + D Science 2011, 333, 440-442
30. 2O + H (J = 0) J. Chem. Phys. 2011, 134, 024309
31. 2O + H J. Chem. Phys. 2013, 139, 064307
32. Miller, W. H. Quantum Mechanical Transition State Theory and a New Semiclassical Model for Reaction Rate Constants J. Chem. Phys. 1974, 61, 1823-1834
33. Miller, W. H.; Schwartz, S. D.; Tromp, J. W. Quantum Mechanical Rate Constants for Bimolecular Reactions J. Chem. Phys. 1983, 79, 4889-4899
34. Miller, W. H. ?Direct? And ?Correct? Calculation of Canonical and Microcanonical Rate Constants for Chemical Reactions J. Phys. Chem. A 1998, 102, 793-806
35. Manthe, U.; Welsch, R. Correlation Functions for Fully or Partially State-Resolved Reactive Scattering Calculations J. Chem. Phys. 2014, 140, 244113
36. Zhao, B.; Sun, Z.; Guo, H. Calculation of State-to-State Differential and Integral Cross Sections for Atom-Diatom Reactions with Transition-State Wave Packets J. Chem. Phys. 2014, 140, 234110
37. Matzkies, F.; Manthe, U. A Multi-Configurational Time-Dependent Hartree Approach to the Direct Calculation of Thermal Rate Constants J. Chem. Phys. 1997, 106, 2646-2653
38. Welsch, R.; Manthe, U. Thermal Flux Based Analysis of State-to-State Reaction Probabilities Mol. Phys. 2012, 110, 703-715
39. 2O/HOD J. Chem. Phys. 2014, 141, 154112
40. 3 State-to-State Reactive Scattering J. Phys. Chem. Lett. 2015, 6, 338-342
41. Jiang, B.; Guo, H. Permutation Invariant Polynomial Neural Network Approach to Fitting Potential Energy Surfaces J. Chem. Phys. 2013, 139, 054112
42. Li, J.; Jiang, B.; Guo, H. Permutation Invariant Polynomial Neural Network Approach to Fitting Potential Energy Surfaces. II. Four-Atomic Systems J. Chem. Phys. 2013, 139, 204103
43. Duewer, W. H.; Setser, D. W. Infrared Chemiluminescence and Energy Partitioning from Reactions of Fluorine Atoms with Hydrides of Carbon, Silicon, Oxygen, Sulfur, Nitrogen, and Phosphorus J. Chem. Phys. 1973, 58, 2310-2320
44. 3OH J. Phys. Chem. 1986, 90, 2450-2462
45. 2O Reaction J. Chem. Phys. 2014, 141, 164316
46. Jiang, B.; Li, J.; Guo, H. Effects of Reactant Rotational Excitation on Reactivity: Perspectives from the Sudden Limit J. Chem. Phys. 2014, 140, 034112
47. Takahashi, K.; Hayes, M. Y.; Skodje, R. T. A Study of Resonance Progressions in the F + HCl → Cl + HF Reaction: A Lifetime Matrix Analysis of Pre-Reactive and Post-Reactive Collision Complexes J. Chem. Phys. 2013, 138, 024309
48. Skouteris, D.; Manolopoulos, D. E.; Bian, W.; Werner, H.-J.; Lai, L.-H.; Liu, K. Van der Waals Interactions in the Cl + HD Reaction Science 1999, 286, 1713-1716
49. 3 Reaction Inhibits CH Bond Cleavage Science 2009, 325, 303-306
50. 3 Reaction J. Am. Chem. Soc. 2009, 131, 17534-17535
51. Chatfield, D. C.; Friedman, R. S.; Schwenke, D. W.; Truhlar, D. G. Control of Chemical Reactivity by Quantized Transition States J. Phys. Chem. 1992, 96, 2414-2421