Classical trajectory study of energy transfer in collisions of highly excited allyl radical with argon

Journal of Physical Chemistry A

Volumn 117, Issue 51, 2013, Pages 14028-14041

  Conte, Riccardo ^a   Houston, Paul L ^b   Bowman, Joel M ^a  

^a EMORY UNIVERSITY   (United States)

^b GEORGIA INSTITUTE OF TECHNOLOGY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CLASSICAL TRAJECTORIES; ENERGY TRANSFER PROCESS; INTERACTION POTENTIALS; INTRAMOLECULAR POTENTIAL; PERMUTATIONALLY INVARIANT; SENSITIVITY-OF-RESULTS; THEORETICAL CHEMISTRY; VIBRATIONALLY EXCITED;

ISOMERS; MOLECULES; QUANTUM CHEMISTRY;

ENERGY TRANSFER;

EID: 84891447872     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp410315r     Document Type: Article

References (65)

1. Löhmannsröben, H. L.; Luther, K. Selective Multiphoton Ionization in Dense Manifolds of Vibrational States Chem. Phys. Lett. 1988, 144, 473-478
2. 2 J. Chem. Phys. 1995, 102, 6032-6045
3. Weston, R. E., Jr.; Flynn, G. W. Relaxation of Molecules with Chemically Significant Amounts of Vibrational Energy: The Dawn of the Quantum State Resolved Era Annu. Rev. Phys. Chem. 1992, 43, 559
4. Hippler, H.; Lindemann, L.; Troe, J. Collisional Energy Transfer of Vibrationally Highly Excited Molecules. V. UV Absorption Study of Azulene J. Chem. Phys. 1985, 83, 3906-3912
5. Oref, I.; Tardy, D. C. Energy Transfer in Highly Excited Polyatomic Molecules Chem. Rev. 1990, 90, 1407-1445
6. Flynn, G. W.; Parmenter, C. S.; Wodtke, A. M. Vibrational Energy Transfer J. Phys. Chem. 1996, 100, 12817-12838
7. Mullin, A. S.; Schatz, G. C., Eds. Highly Excited Molecules: Relaxation, Reaction and Structure; ACS Symposium Series 678; American Chemical Society: Washington, DC, 1996.
8. Hold, U.; Lenzer, T.; Luther, K.; Reihs, K.; Symonds, A. C. Collisional Energy Transfer Probabilities of Highly Excited Molecules from Kinetically Controlled Selective Ionization (KCSI). I. The KCSI Technique: Experimental Approach for the Determination of P(E′,E) in the Quasicontinous Energy Range J. Chem. Phys. 2000, 112, 4076-4089
9. Grigoleit, U.; Lenzer, T.; Luther, K.; Mützel, M.; Takahara, A. Collisional Energy Transfer of Highly Vibrationally Excited Toluene and Pyrazine: Transition Probabilities and Relaxation Pathways from KCSI Experiments and Trajectory Calculations Phys. Chem. Chem. Phys. 2001, 3, 2191-2202
10. -1 via Self-calibrating Experiments J. Chem. Phys. 2003, 119, 11192-11211
11. Liu, C.-L.; Hsu, H. C.; Hsu, Y. C. Energy Transfer of Highly Vibrationally Excited Naphtalene. I. Translational Collision Energy Dependence J. Chem. Phys. 2007, 127, 104311
12. -1) Relaxation J. Phys. Chem. A 2013, 117, 12104-12115
13. Hold, U.; Lenzer, T.; Luther, K.; Reihs, K.; Symonds, A. Collisional Energy Transfer Probabilities in the Deactivation of Highly Vibrationally Excited Aromatics Ber. Bunsen-Ges. Phys. Chem. 1997, 101, 552-565
14. 2 J. Chem. Phys. 1998, 108, 9658-9667
15. -1 J. Phys. Chem. A 1998, 102, 9101-9105
16. Pashutzki, A.; Oref, I. Collision-induced Dissociation of Cyclohexadiene by a Vibrationally Hot Collider J. Phys. Chem. 1988, 92, 178-182
17. Liu, C.-L.; Hsu, H. C.; Lyu, J.-J.; Ni, C.-K. Supercollisions and Energy Transfer of Highly Vibrationally Excited Molecules J. Chem. Phys. 2005, 123, 131102
18. 2 J. Phys. Chem. A 2005, 109, 7657-7666
19. Clary, D. C.; Gilbert, R. G.; Bernshtein, V.; Oref, I. Mechanisms for Supercollisions Faraday Discuss. 1995, 102, 423-433
20. Bernshtein, V.; Oref, I. Effect of Supercollisions on Chemical Reactions in the Gas Phase J. Phys. Chem. 1993, 97, 12811-12818
21. Miller, L. A.; Barker, J. R. Collisional Deactivation of Highly Vibrationally Excited Pyrazine J. Chem. Phys. 1996, 105, 1383-1391
22. 2 J. Phys. Chem. 1991, 95, 8748-8753
23. Zalesskaya, G. A.; Yakovlev, D. L.; Sambor, E. G.; Prikhodchenko, D. V. Influence of Short- and Long-range Interaction Forces on the Efficiency of Collisional Vibrational Energy Transfer in the Vibrational Quasi-continuum Opt. Spectrosc. 2001, 90, 596-603
24. Lim, K. F. Quasiclassical Trajectory Study of Collisional Energy Transfer in Toluene Systems. I. Argon Bath Gas: Energy Dependence and Isotope Effects J. Chem. Phys. 1994, 100, 7385-7399
25. Lim, K. F. Quasiclassical Trajectory Study of Collisional Energy Transfer in Toluene Systems. II. Helium Bath Gas: Energy and Temperature Dependences, and Angular Momentum Transfer J. Chem. Phys. 1994, 101, 8756-8767
26. Pan, B.; Bowman, J. M. Quantum Scattering Calculations of Energy Transfer and Dissociation of HCO in Collisions with Ar J. Chem. Phys. 1995, 103, 9661-9668
27. Qi, J.; Bowman, J. M. Quantum Calculations of Inelastic and Dissociative Scattering of HCO by Ar J. Chem. Phys. 1998, 109, 1734-1742
28. 2-He J. Chem. Phys. 2013, 138, 164305
29. 3 + H in Helium J. Phys. Chem. A 2009, 113, 5612-5619
30. 4 J. Phys. Chem. A 2011, 115, 6438-6455
31. 2O): One-Dimensional and Two-Dimensional Solutions of the Low-Pressure-Limit Master Equation J. Phys. Chem. A 2013, 117, 12243-12255
32. 2 J. Phys. Chem. 1988, 92, 7223-7229
33. + + Ar J. Chem. Phys. 2004, 121, 2571-2577
34. + with Xe J. Chem. Phys. 2005, 123, 154311
35. 4 Recombination Reaction J. Chem. Phys. 1985, 82, 3599-3606
36. Bernshtein, V.; Lim, K. F.; Oref, I. Temporal Dependence of Collisional Energy Transfer by Quasiclassical Trajectory Calculations of the Toluene-Argon System J. Phys. Chem. 1995, 99, 4531-4535
37. + J. Phys. Chem. A 1999, 103, 9783-9793
38. Grigoleit, U.; Lenzer, T.; Luther, K.; Mützel, M.; Takahara, A. Collisional Energy Transfer of Highly Vibrationally Excited Toluene and Pyrazine: Transition Probabilities and Relaxation Pathways from KCSI Experiments and Trajectory Calculations Phys. Chem. Chem. Phys. 2001, 3, 2191-2202
39. Meroueh, O.; Hase, W. L. Collisional Activation of Small Peptides J. Phys. Chem. A 1999, 103, 3981-3990
40. Brunsvold, A. L.; Garton, D. J.; Minton, T. K.; Troya, D.; Schatz, G. C. Crossed Beams and Theoretical Studies of the Dynamics of Hyperthermal Collisions Between Ar and Ethane J. Chem. Phys. 2004, 121, 11702-11714
41. Lenzer, T.; Luther, K.; Troe, J.; Gilbert, R. G.; Lim, K. F. Trajectory Simulations of Collisional Energy Transfer in Highly Excited Benzene and Hexafluorobenzene J. Chem. Phys. 1995, 103, 626-641
42. Lenzer, T.; Luther, K. Intermolecular Potential Effects in Trajectory Calculations of Collisions Between Large Highly Excited Molecules and Noble Gases J. Chem. Phys. 1996, 105, 10944-10953
43. Charlo, D.; Clary, D. C. Quantum-mechanical Calculations on Termolecular Association Reactions (XY+Z+M) → (XYZ+M): Application to Ozone Formation J. Chem. Phys. 2002, 117, 1660-1672
44. Xie, T.; Bowman, J. M. Quantum Inelastic Scattering Study of Isotope Effects in Ozone Stabilization Dynamics Chem. Phys. Lett. 2005, 412, 131-134
45. Ivanov, M. V.; Babikov, D. Collisional Stabilization of van der Waals States of Ozone J. Chem. Phys. 2011, 134, 174308
46. Ivanov, M. V.; Babikov, D. On Molecular Origin of Mass-independent Fractionation of Oxygen Isotopes in the Ozone Forming Recombination Reaction Proc. Natl. Acad. Sci. 2013, 110 (44) 17708-17713
47. Chen, C.; Braams, B.; Lee, D. Y.; Bowman, J. M.; Houston, P. L.; Stranges, D. Evidence for Vinylidene Production in the Photodissociation of the Allyl Radical J. Phys. Chem. Lett. 2010, 1, 1875-1880
48. + J. Chem. Phys. 2005, 122, 044308
49. 2) J. Chem. Phys. 2005, 122, 224307
50. Chen, C.; Braams, B.; Lee, D. Y.; Bowman, J. M.; Houston, P. L.; Stranges, D. The Dynamics of Allyl Radical Dissociation J. Phys. Chem. A 2011, 115, 6797-6804
51. Stranges, D.; Stemmler, M.; Yang, X.; Chesko, J. D.; Suits, A. G.; Lee, Y. T. UV Photodissociation Dynamics of Allyl Radical by Photofragment Translational Spectroscopy J. Chem. Phys. 1998, 109, 5372-5382
52. Stranges, D.; O'Keeffe, P.; Scotti, G.; Di Santo, R.; Houston, P. L. Competing Sigmatropic Shift Rearrangements in Excited Allyl Radicals J. Chem. Phys. 2008, 128, 151101
53. Lendvay, G.; Schatz, G. C. Observation of Highly Energetic Collisions in Classical Trajectory Studies of Collisional Energy Transfer J. Phys. Chem. 1990, 94, 8864-8866
54. Han, Y.-C.; Sharma, A. R.; Bowman, J. M. Quasiclassical Trajectory Study of Fast H-atom Collisions with Acetylene J. Chem. Phys. 2012, 136, 214313
55. Gilbert, R. G. Theory of Collisional Energy Transfer of Highly Excited Molecules Int. Rev. Phys. Chem 1991, 10, 319-347
56. Boys, S. F.; Bernardi, F. The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors Mol. Phys. 1970, 19, 553-566
57. Varandas, A. J. C.; Rodrigues, S. P. J. Double Many-Body Expansion Potential Energy Surface for Ground-State HCN Based on Realistic Long Range Forces and Accurate ab initio Calculations J. Chem. Phys. 1997, 106, 9647-9658
58. Rodrigues, S. P. J.; Varandas, A. J. C. Dynamics Study of the Reaction (Ar + HCN) → (Ar + H + CN) J. Phys. Chem. A 1998, 103, 6266-6273
59. Mathematica, Version 8.0; Wolfram Research, Inc.: Champaign, IL, 2010.
60. Pirani, F.; Alberti, M.; Castro, A.; Moix Teixidor, M.; Cappelletti, D. Atom-bond pairwise additive Representation for Intermolecular Potential Energy Surfaces Chem. Phys. Lett. 2004, 394, 37-44
61. Maitland, C. G.; Smith, E. B. A Simplified Representation of Intermolecular Potential Energy Chem. Phys. Lett. 1973, 22, 443-446
62. Lendvay, G.; Schatz, G. C. Choice of Gas Kinetic Rate Coefficients in the Vibrational Relaxation of Highly Excited Polyatomic Molecules J. Phys. Chem. 1992, 96, 3752-3756
63. Lendvay, G.; Schatz, G. C. Comparison of Master Equation and Trajectory Simulation of the Relaxation of an Ensemble of Highly Vibrationally Excited Molecules J. Phys. Chem. 1994, 98, 6530-6536
64. Troe, J. Theory of thermal unimolecular reactions at low pressures. III. Superposition of weak and strong collisions J. Chem. Phys. 1992, 97, 288-292
65. Porter, R. N.; Raff, L. M. In Dynamics of Molecular Collisions; Miller, W. H., Ed.; Plenum: New York, 1976; Vol. B.