Quantum dynamical calculation of bound rovibrational states of HO 2 up to largest possible total angular momentum, J ≤ 130

Journal of Physical Chemistry A

Volumn 117, Issue 32, 2013, Pages 7280-7297

  Petty, Corey ^a   Chen, Wenwu ^a   Poirier, Bill ^a  

^a TEXAS TECH UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ANGULAR MOMENTUM; PARALLEL ARCHITECTURES; WAVE FUNCTIONS;

ACCURATE PREDICTION; CENTRIFUGAL BARRIERS; MASSIVELY PARALLEL COMPUTING; QUANTUM DYNAMICAL CALCULATIONS; QUANTUM DYNAMICS CALCULATIONS; ROTATIONAL CONSTANTS; ROVIBRATIONAL STATE; VIBRATIONALLY EXCITED;

EXCITED STATES;

EID: 84882396393     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp401154m     Document Type: Article

References (86)

1. 2 → OH + O: Results at high temperatures, 2000 to 5300 K J. Chem. Phys. 1992, 96, 1077-1092
2. 2→ OH + O Chem. Phys. Lett. 1994, 231, 449-453
3. 2→ OH + O J. Chem. Phys. 1995, 102, 7856-7863
4. 2: Analysis of the 000-000 band J. Mol. Spectrosc. 1997, 185, 304-324
5. 2: Analysis of the 000-000 band J. Mol. Spectrosc. 2002, 216, 322-334
6. 2 Reaction in the Gas Phase. Computational evidence for the formation of a hydrogen-bonded diradical complex J. Phys. Chem. A 2006, 110, 6073-6082
7. 2 Radical Using Laser Photolysis/Continuous Wave Cavity Ring-Down Spectroscopy (cw-CRDS) J. Phys. Chem. A 2007, 111, 6859-6966
8. 2 Molecular System Chem. Phys. Lett. 1979, 64, 183-189
9. Pastrana, M. R.; Quintales, L. A. M.; Brandao, J.; Varandas, A. J. C. Recalibration of a Single-valued Double Many-body Expansion Potential Energy Surface for Ground-state Hydroperoxy and Dynamics Calculations for the oxygen atom + hydroxyl → oxygen + hydrogen atom Reaction J. Phys. Chem. 1990, 94, 8073-8080
10. 2 → OH + O J. Chem. Phys. 1994, 100, 733-735
11. 2 J. Chem. Phys. 1994, 101, 3671-3678
12. 2 J. Chem. Phys. 1996, 104, 3664-3671
13. Qi, J.; Bowman, J. M. The Effect of Rotation on Resonances: Application to HCO J. Chem. Phys. 1996, 105, 9884-9889
14. 2 Scattering Chem. Phys. Lett. 1995, 235, 291-296
15. 2: Use of the diatomics in molecules model to fit ab initio data J. Chem. Phys. 1995, 102, 1994-2012
16. 2 Scattering. II. Recombination resonances and state-to-state transition probabilities at thermal energies J. Chem. Phys. 1996, 104, 7502-7514
17. 2 J. Chem. Phys. 1997, 106, 3519-3539
18. 2 Reaction at Low Temperatures J. Chem. Phys. 2008, 129, 224309
19. 2 → O + OH Reaction J. Chem. Phys. 2010, 132, 014302
20. 2 Combustion Reaction J. Chem. Phys. 1995, 102, 5998-6012
21. 2: Consequences of a conical intersection J. Chem. Phys. 1995, 103, 3864-3867
22. 2 J. Chem. Phys. 1995, 103, 2834-2838
23. 2: An accurate quantum mechanical calculation using filter diagonalization J. Chem. Phys. 1995, 103, 10074-10084
24. 2+M: Quantum mechanical study using filter diagonalization J. Chem. Phys. 1996, 105, 496-503
25. 2 up to the dissociation threshold and their statistical analysis J. Chem. Phys. 1995, 103, 9947-9962
26. 2: A rigorous test of RRKM theory J. Chem. Phys. 1995, 102, 5867-5870
27. 2 product state distributions J. Chem. Phys. 1996, 104, 8357-8381
28. 2: Signature of quantum chaos J. Chem. Phys. 1996, 105, 344-345
29. 2 Rovibrational Eigenvalue Studies for Nonzero Angular Momentum J. Chem. Phys. 1997, 107, 2705-2719
30. 2 for Total Angular Momentum J > 0 J. Chem. Phys. 1998, 108, 5404-5413
31. 2 for Total Angular Momentum J > 0. II: On the importance of Coriolis coupling J. Chem. Phys. 1999, 110, 870-880
32. 2 for Total Angular Momentum J > 0. III. Total cross sections J. Chem. Phys. 2000, 113, 11055-11062
33. 2 J. Chem. Phys. 2001, 115, 5751-5758
34. 2 for Nonzero Total Angular Momentum J. Chem. Phys. 2003, 118, 10042-10050
35. 2 J. Chem. Phys. 2004, 120, 9583-9593
36. 2 J. Chem. Phys. 2005, 123, 014308
37. 2 Rovibrational Bound State Calculations for Large Angular Momentum: J = 30, 40, and 50 J. Phys. Chem. A 2006, 110, 3246-3253
38. 2 Density of States on Three Potential Energy Surfaces J. Theor. Comput. Chem. 2010, 9, 653-665
39. 2 ↠O+OH reactions J. Chem. Phys. 2005, 122, 244305
40. -) Reaction on an Improved ab initio Potential Energy Surface and Implications for the Interstellar Oxygen Problem J. Chem. Phys. 2007, 127, 024304
41. 2 Spectrum on an Accurate ab initio Potential Energy Surface J. Phys. Chem. A 2007, 111, 10353-10361
42. 2 Based on High-level ab initio Calculations J. Chem. Phys. 2007, 126, 074315
43. Lin, S. Y.; Guo, H.; Honvault, P.; Xu, C.; Xie, D. Accurate Quantum Mechanical Calculations of Differential and Integral Cross Sections and Rate Constant for the O + OH Reaction Using an ab initio Potential Energy Surface J. Chem. Phys. 2008, 128, 014303
44. i=0,1) → OH + O Reaction on an Accurate Potential Energy Surface: Integral cross sections and rate constants J. Phys. Chem. A 2008, 112, 602-611
45. 2 + H: A Key Reaction for Interstellar Chemistry. New theoretical results and comparison with experiment J. Chem. Phys. 2009, 131, 221104
46. -) reaction J. Chem. Phys. 2010, 133, 054302
47. 2 Reaction, Evidence for Non-statistical Behavior J. Am. Chem. Soc. 2008, 130, 14962-14963
48. 2 reaction J. Phys. Chem. A 2009, 113, 4145-4154
49. 2 J. Phys. Chem. A 2009, 113, 3940-3945
50. 2 for Total Angular Momentum J = 0-10 J. Theor. Comput. Chem. 2010, 9, 435-469
51. 2 J. Chem. Phys. 2010, 133, 101105
52. Miller, J. A.; Kee, R. J.; Westbrook, C. K. Chemical Kinetics and Combustion Modeling Annu. Rev. Phys. Chem. 1990, 41, 345-387
53. Sun, Q.; Bowman, J. M.; Schatz, G. C.; Sharp, J. R.; Connor, J. N. L. Reduced-Dimensionality Quantum Calculations of the Thermal Rate Coefficient for the CI + HCI → CIH + CI Reaction: Comparison with centrifugal-sudden distorted wave, coupled channel hyperspherlcal, and experimental results J. Chem. Phys. 1990, 92, 1677-1686
54. Bowman, J. M. Reduced Dimensionality Theory of Quantum Reactive Scattering J. Phys. Chem. 1991, 95, 4960-4968
55. Bowman, J. M. A Test of an Adiabatic Treament of Rotation for Vibration/Rotation Energies of Polyatomic Molecules Chem. Phys. Lett. 1994, 217, 36-40
56. Poirier, B. Quantum Reactive Scattering for Three-body Systems via Optimized Preconditioning, as Applied to the O+HCl Reaction J. Chem. Phys. 1998, 108, 5216-5224
57. Poirier, B. Analytical Treatment of Coriolis Coupling for Three-body Systems Chem. Phys. 2005, 308, 305-315
58. Pack, R. Space-fixed vs. Body-fixed Axes in Atom-diatomic Molecule Scattering. Sudden approximations J. Chem. Phys. 1974, 60, 633-639
59. z-Conserving Coupled States Approximation J. Chem. Phys. 1974, 60, 2488-2499
60. Chen, W.; Poirier, B. Parallel Implementation of Efficient Preconditioned Linear Solver for Grid-based Applications in Chemical Physics. I. Block Jacobi Diagonalization J. Comput. Phys. 2006, 219, 185-197
61. Chen, W.; Poirier, B. Parallel Implementation of Efficient Preconditioned Linear Solver for Grid-based Applications in Chemical Physics. II. QMR Linear Solver J. Comput. Phys. 2006, 219, 198-209
62. Chen, W.; Poirier, B. Parallel Implementation of Efficient Preconditioned Linear Solver for Grid-based Applications in Chemical Physics: III. Improved Parallel Scalability J. Parallel Distrib. Comput. 2010, 70, 779-782
63. Chen, W.; Poirier, B. Quantum Dynamics on Massively Parallel Computers: Efficient numerical implementation for preconditioned linear solvers and eigensolvers J. Theor. Comput. Chem. 2010, 9, 825-846
64. Yang, B.; Chen, W.; Poirier, B. Rovibrational Bound States of Neon Trimer: Quantum dynamical calculation of all eigenstate energy levels and wavefunctions J. Chem. Phys. 2011, 135, 094306
65. Poirier, B.; Light, J. C. Phase Space Optimization of Quantum Representations: Direct product basis sets J. Chem. Phys. 1999, 111, 4869-4885
66. Poirier, B.; Light, J. C. Phase Space Optimization of Quantum Representations: Three-body systems, and the bound states of HCO J. Chem. Phys. 2001, 114, 6562-6571
67. Poirier, B. Phase Space Optimization of Quantum Representations: Non-Cartesian coordinate spaces Found. Phys. 2001, 31, 1581-1610
68. 1 D)HCl Vibrational Bound States, Using a Combination of Methods J. Theo. Comput. Chem. 2003, 2, 583-597
69. Huang, S.-W.; Carrington, T., Jr. A New Iterative Method for Calculating Energy Levels and Wave Functions J. Chem. Phys. 2000, 112, 8765-8771
70. Poirier, B.; Carrington, T., Jr. Accelerating the Calculation of Energy Levels and Wave Functions Using an Efficient Preconditioner with the Inexact Spectral Transform Method J. Chem. Phys. 2001, 114, 9254-9264
71. Poirier, B.; Carrington, T., Jr. A Preconditioned Inexact Spectral Transform Method for Calculating Resonance Energies and Widths, as Applied to HCO J. Chem. Phys. 2002, 116, 1215-1227
72. Poirier, B.; Miller, W. H. Optimized Preconditioners for Green Function Evaluation in Quantum Reactive Scattering Calculations Chem. Phys. Lett. 1997, 265, 77-83
73. Poirier, B. Optimal Separable Bases and Series Expansions Phys. Rev. A 1997, 56, 120-130
74. Poirier, B. Efficient Preconditioning Scheme for Block Partitioned Matrices with Structured Sparsity Numer. Linear Algebra Appl. 2000, 7, 715-726
75. Wyatt, R. E. Matrix Spectroscopy: Computation of Interior Eigenstates of Large Matrices Using Layered Iteration Phys. Rev. E 1995, 51, 3643-3658
76. Goldfield, E. M.; Gray, S. K. Mapping Coriolis-Coupled Quantum Dynamics onto Parallel Computer Architectures Comput. Phys. Commun. 1996, 98, 1-14
77. Zhang, J. Z. H. Theory and application of quantum molecular dynamics; World Scientific, Singapore, 1999.
78. Mussa, H. Y.; Tennyson, J. Bound and Quasi-Bound Rotation-Vibrational States Using Massively Parallel Computers J. Comput. Phys. Commun. 2000, 128, 434-445
79. Wang, X.-G.; Carrington, T., Jr. Quantum Dynamics on Massively Parallel Computers: Efficient numerical implementation for preconditioned parallel methods for high-dimensional quantum dynamics Comput. Phys. Commun. 2009, 181, 455-461
80. Lanczos, C. An Iteration Method for the Solution of the Eigenvalue Problem of Linear Differential and Integral Operators J. Res. Natl. Bur. Stand. 1950, 45, 255-282
81. Freund, R. W.; Nachtigal, N. M. QMR: A quasi-minimal residual method for non-Hermitian linear systems Numer. Math. 1991, 60, 315-339
82. 2Ar J. Phys. B 2012, 45, 135102
83. 2Ne Complex J. Theor. Comput. Chem. 2012, 12, 1250107
84. 2 J. Mol. Spectrosc. 1992, 151, 493-512
85. 2) J. Chem. Phys. 2005, 122, 124318
86. Colbert, D. T.; Miller, W. H. A Novel Discrete Variable Representation for Quantum Mechanical Reactive Scattering via the S-matrix Kohn Method J. Chem. Phys. 1992, 96, 1982-1990