Chemical reaction rates from ring polymer molecular dynamics: Zero point energy conservation in Mu + H 2 → MuH + H

Journal of Physical Chemistry Letters

Volumn 3, Issue 4, 2012, Pages 493-497

  Pérez De Tudela, Ricardo ^a   Aoiz, F J ^a   Suleimanov, Yury V ^b   Manolopoulos, David E ^b  

^a UNIVERSIDAD COMPLUTENSE DE MADRID   (Spain)

^b UNIVERSITY OF OXFORD   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

CONVERGENCE ERRORS; HYDROGEN MOLECULE; MOLECULAR DYNAMICS SIMULATIONS; MUONIUM; QUANTUM MECHANICAL EFFECTS; REACTION DYNAMICS; RING POLYMERS; THERMAL RATE COEFFICIENTS; VERY LOW TEMPERATURES; ZERO-POINT ENERGIES;

CHEMICAL REACTIONS; HYDROGEN; QUANTUM THEORY; REACTION RATES;

MOLECULAR DYNAMICS;

EID: 84857539912     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz201702q     Document Type: Article

References (34)

1. 2 Reactive System. Progress in the Study of the Dynamics of the Simplest Reaction Int. Rev. Phys. Chem. 2005, 24, 119-190 (Pubitemid 41312443)
2. 2 J. Chem. Phys. 1976, 65, 4668-4692
3. Truhlar, D. G.; Garrett, B. C. Variational Transition-State Theory Acc. Chem. Res. 1980, 13, 440-448
4. Gillan, M. J. Quantum Simulation of Hydrogen in Metals Phys. Rev. Lett. 1987, 58, 563-566
5. Voth, G. A.; Chandler, D.; Miller, W. H. Rigorous Formulation of Quantum Transition State Theory and Its Dynamical Corrections J. Chem. Phys. 1989, 91, 7749
6. Miller, W. H.; Zhao, Y.; Ceotto, M.; Yang, S. Quantum Instanton Approximation for Thermal Rate Constants of Chemical Reactions J. Chem. Phys. 2003, 119, 1329
7. Yamamoto, T.; Miller, W. H. On the Efficient Path Integral Evaluation of Thermal Rate Constants within the Quantum Instanton Approximation J. Chem. Phys. 2004, 120, 3086
8. 2 Reaction? J. Chem. Phys. 2011, 135, 034310
9. 2 Science 2011, 331, 448-450
10. 4Heμ H + H Reaction: Experiments, Accurate Quantal Calculations, and Variational Transition State Theory, Including Kinetic Isotope Effects for a Factor of 36.1 in Isotopic Mass J. Chem. Phys. 2011, 135, 184310
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
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. Collepardo-Guevara, R.; Craig, I. R.; Manolopoulos, D. E. Proton Transfer in a Polar Solvent from Ring Polymer Reaction Rate Theory J. Chem. Phys. 2008, 128, 144502
15. Markland, T. E.; Habershon, S.; Manolopoulos, D. E. Quantum Diffusion of Hydrogen and Muonium Atoms in Liquid Water and Hexagonal Ice J. Chem. Phys. 2008, 128, 194506
16. Boekelheide, N.; Salomón-Ferrer, R.; Miller, T. F. Dynamics and Dissipation in Enzyme Catalysis Proc. Natl. Acad. Sci. U.S.A. 2011, 108, 16159-16163
17. Menzeleev, A. R.; Ananth, N.; Miller, T. F. Direct Simulation of Electron Transfer Using Ring Polymer Molecular Dynamics: Comparison with Semiclassical Instanton Theory and Exact Quantum Methods J. Chem. Phys. 2011, 135, 074106-1-074106-17
18. Chandler, D. Exploiting the Isomorphism between Quantum Theory and Classical Statistical Mechanics of Polyatomic Fluids J. Chem. Phys. 1981, 74, 4078
19. Collepardo-Guevara, R.; Suleimanov, Y. V.; Manolopoulos, D. E. Bimolecular Reaction Rates from Ring Polymer Molecular Dynamics J. Chem. Phys. 2009, 130, 174713
20. Erratum: Bimolecular Reaction Rates from Ring Polymer Molecular Dynamics. J. Chem. Phys. 2010, 133, 049902.
21. 3 J. Chem. Phys. 2011, 134, 044131
22. 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
23. Bennett, C. H. Algorithms for Chemical Computations. In Molecular Dynamics and Transition State Theory: The Simulation of Infrequent Events; Christoffersen, R. E., Ed.; American Chemical Society: Washington, DC, 1977; Vol. 46, Chapter 4, pp 63-97.
24. Chandler, D. Statistical Mechanics of Isomerization Dynamics in Liquids and the Transition State Approximation J. Chem. Phys. 1978, 68, 2959
25. Gillan, M. J. Quantum-Classical Crossover of the Transition Rate in the Damped Double Well J. Phys. C 1987, 20, 3621-3641
26. 3 Potential Energy Surface J. Chem. Phys. 1996, 104, 7139
27. 3 Potential Energy Surfaces J. Chem. Phys. 1998, 108, 6160
28. 3 J. Phys. Chem. A 2009, 113, 4479-4488
29. 2 Reaction Ranging in Quality from Double-Zeta to the Complete Basis Set Limit J. Chem. Phys. 2002, 116, 4142-4161 (Pubitemid 34459318)
30. 2 Reaction J. Chem. Phys. 2005, 122, 224313
31. Kastner, J.; Thiel, W. Bridging the Gap between Thermodynamic Integration and Umbrella Sampling Provides a Novel Analysis Method: "Umbrella Integration" J. Chem. Phys. 2005, 123, 144104
32. Kastner, J.; Thiel, W. Analysis of the Statistical Error in Umbrella Sampling Simulations by Umbrella Integration J. Chem. Phys. 2006, 124, 234106
33. Skouteris, D.; Castillo, J.; Manolopoulos, D. ABC: A Quantum Reactive Scattering Program Comput. Phys. Commun. 2000, 133, 128-135 (Pubitemid 32029044)
34. Habershon, S.; Manolopoulos, D. E. Zero Point Energy Leakage in Condensed Phase Dynamics: An Assessment of Quantum Simulation Methods for Liquid Water J. Chem. Phys. 2009, 131, 244518