Minimum energy path diffusion monte carlo approach for investigating anharmonic quantum effects: Applications to the CH+3 + H2 reaction

Journal of Physical Chemistry Letters

Volumn 1, Issue 2, 2010, Pages 562-567

  Hinkle, Charlotte E ^a   McCoy, Anne B ^a  

^a OHIO STATE UNIVERSITY   (United States)

Author keywords

General theory; Molecular structure; Quantum chemistry

Indexed keywords

ANDERSONS; ANHARMONIC; ANHARMONIC CORRECTION; ANHARMONIC SYSTEMS; DEUTERATED ANALOGUE; DEUTERATIONS; DIFFUSION MONTE CARLO; GENERAL THEORY; GROUND STATE PROPERTIES; INTERNAL COORDINATES; JACOBI COORDINATES; MINIMUM ENERGY PATHS; MOLECULAR IONS; PROBABILITY AMPLITUDE; QUANTUM EFFECTS; QUANTUM MECHANICAL; CHEMICAL EQUATIONS;

DEUTERIUM; MOLECULAR STRUCTURE; MONTE CARLO METHODS; QUANTUM ELECTRONICS;

DIFFUSION;

EID: 77349104597     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz900300u     Document Type: Article

References (26)

1. Steinfeld, J. I.; Francisco, J. S.; Hase, W. L. Chemical Kineticsand Dynamics, 2nd ed.; Prentice Hall: New York, 1989.
2. Miller, W. H.; Handy, N. C.; Adams, J. E. Reaction Path Hamiltonian for Polyatomic Molecules. J. Chem. Phys. 1980,72,99-112.
3. 5 on a Global Potential Energy Surface Obtained from a Novel Ab Intio Direct Dynamics Approach. J. Chem. Phys. 2004, 121,4105-4116.
4. 5. Science 2006, 311, 60-63.
5. 5. J. Chem. Phys. 2008, 129, 234102.
6. Metropolis, N.; Ulam, S. The Monte Carlo Method. J. Am. Stat.Assoc. 1949, 44, 334-41.
7. 3. J. Chem. Phys. 1975, 63, 1499-1503.
8. 1S. J. Chem. Phys. 1976, 65,4121-4127.
9. Sandler, P.; Buch, V.; Clary, D. C. Calculation of Expectation Values of Molecular Systems Using Diffusion Monte Carlo in Conjunction with the Finite Field Method. J. Chem. Phys.1994,101,6353-6355.
10. McCoy, A. B. Diffusion Monte Carlo for Studying WeaklyBound Complexes and Fluxional Molecules. Int. Rev. Phys.Chem. 2006, 25, 77-108.
11. 5 :Chemistry's Chameleon Unmasked. J. Am. Chem. Soc. 2005,127,4954-4958.
12. 5 in Full Dimensionality. J. Phys.Chem. A 2004, 108, 4991.
13. 5 and Its Isotopomers from Diffusion Monte Carlo Calculations. J. Chem. Phys. 2008, 128,104318/1-104318/6.
14. Gregory, J. K.; Wales, D. J.; Clary, D. C. Reaction Path Zero-Point Energy from Diffusion Monte Carlo Calculations. J. Chem. Phys. 1995, 102, 1592-1596.
15. Lee, H.-S.; Herbert, J. M.; McCoy, A. B. Adiabatic Diffusion Monte Carlo Approaches for Studies of Ground and Excited State Properties of Van der Waals Complexes. J. Chem. Phys.1999,110,5481-5484.
16. Herbst, E. The Chemistry of Interstellar Space. Chem.Soc.Rev.2001,30,168-176.
17. Herbst, E. Chemistry of Star-Forming Regions. J. Phys. Chem.A 2005, 109, 4017-4029.
18. 5 : Absolute Cross Sections and Branching Fractions. Astrophys. J. 1998, 498, 886-895.
19. n (n = 3-5) in Collisions with HD Measured in a Low-Temperature Ion Trap. Astrophys. J. 2004, 617, 685-692.
20. 2 Reaction. J. Phys. Chem. A 2007, 111, 6658-6664.
21. 2 and Its Deuterated Analogues. J. Phys. Chem. A 2006, 110, 8213-8220.
22. 2.J. Phys. Chem. A 2006, 110, 1569-1574.
23. Kumar, P. P.; Marx, D. Understanding Hydrogen Scramlingand Infrared Spectrum of Bare CH5 Based on Ab Initio Siumulations. Phys. Chem. Chem. Phys. 2006, 8, 573-586.
24. Fleming, F. P.; Barbosa, A. G. H.; Esteves, P. M. Nature of the Chemical Bond in Protonated Methane. J. Phys. Chem. A 2006,110, 11903-11905.
25. Okulik, N. B.; Peruchena, N. M.; Jubert, A. H. Three-Center-Two-Electron and Four-Center-Four-Electron Bonds. A Studyby Electron Charge Density over the Structure of Methonium Cations. J. Phys. Chem. A 2006, 110, 9974-9982.
26. 5. J. Phys. Chem. A 2009, 113, 4587-4597.