Experimental and theoretical investigations of the dissociation energy (D 0) and dynamics of the water trimer, (H2O)3

Journal of Physical Chemistry A

Volumn 117, Issue 32, 2013, Pages 7207-7216

  Ch'Ng, Lee C ^a   Samanta, Amit K ^a   Wang, Yimin ^b   Bowman, Joel M ^b   Reisler, Hanna ^a  

^a UNIVERSITY OF SOUTHERN CALIFORNIA   (United States)

^b EMORY UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BOND DISSOCIATION ENERGIES; DIFFUSION MONTE CARLO CALCULATIONS; PRODUCT STATE DISTRIBUTIONS; QUASICLASSICAL TRAJECTORIES; ROTATIONAL ENERGY DISTRIBUTION; STATISTICAL PREDICTION; THEORETICAL INVESTIGATIONS; TRANSLATIONAL ENERGY DISTRIBUTIONS;

BOND STRENGTH (CHEMICAL); CALCULATIONS; DIMERS; DISSOCIATION; ELECTRIC POWER DISTRIBUTION; ENERGY TRANSFER; MONOMERS; QUANTUM CHEMISTRY;

HYDROGEN BONDS;

EID: 84882371169     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp401155v     Document Type: Article

References (61)

1. Wang; Bowman. J. Chem. Phys. 2011, 135, 131101
2. Latimer, W. M.; Rodebush, W. H. Polarity and Ionization from the Standpoint of the Lewis Theory of Valence J. Am. Chem. Soc. 1920, 42, 1419-1433
3. Pauling, L. The Shared-Electron Chemical Bond Proc. Natl. Acad. Sci. U. S. A. 1928, 14, 359-362
4. Pauling, L. The Nature of the Chemical Bond and the Structure of Molecules and Crystals: An Introduction to Modern Structural Chemistry; Cornell University Press: Ithaca, NY, 1939.
5. Bernal, J. D.; Fowler, R. H. A Theory of Water and Ionic Solution, with Particular Reference to Hydrogen and Hydroxyl Ions J. Chem. Phys. 1933, 1, 515-548
6. Scheiner, S. Hydrogen Bonding: A Theoretical Perspective; Oxford University Press: New York, 1997.
7. Keutsch, F. N.; Saykally, R. J. Water Clusters: Untangling the Mysteries of the Liquid, One Molecule at a Time Proc. Natl. Acad. Sci. U. S. A. 2001, 98, 10533-10540
8. Fowler, J. E.; Schaefer, H. F. III. Detailed Study of the Water Trimer Potential Energy Surface J. Am. Chem. Soc. 1995, 117, 446-452
9. Xantheas, S. S.; Burnham, C. J.; Harrison, R. J. Development of Transferable Interaction Models for Water. II. Accurate Energetics of the First Few Water Clusters from First Principles J. Chem. Phys. 2002, 116, 1493-1499
10. Wales, D. J. Theoretical Study of Water Trimer J. Am. Chem. Soc. 1993, 115, 11180-11190
11. Takahashi, M.; Watanabe, Y.; Taketsugu, T.; Wales, D. J. An ab initio Study of Tunneling Splittings in the Water Trimer J. Chem. Phys. 2005, 123, 044302
12. Mas, E. M.; Bukowski, R.; Szalewicz, K. Ab initio Three-Body Interactions for Water. I. Potential and Structure of Water Trimer J. Chem. Phys. 2003, 118, 4386-4403
13. Keutsch, F. N.; Cruzan, J. D.; Saykally, R. J. The Water Trimer Chem. Rev. 2003, 103, 2533-2578
14. Anderson, J. A.; Crager, K.; Fedoroff, L.; Tschumper, G. S. Anchoring the Potential Energy Surface of the Cyclic Water Trimer J. Chem. Phys. 2004, 121, 11023
15. Santra, B.; Michaelides, A.; Scheffler, M. On the Accuracy of Density-Functional Theory Exchange-Correlation Functionals for H Bonds in Small Water Clusters: Benchmarks Approaching the Complete Basis Set Limit J. Chem. Phys. 2007, 127, 184104
16. van der Avoird, A.; Szalewicz, K. Water Trimer Torsional Spectrum from Accurate ab initio and Semiempirical Potentials J. Chem. Phys. 2008, 128, 014302
17. Kiss, P. T.; Baranyai, A. Clusters of Classical Water Models J. Chem. Phys. 2009, 131, 204310
18. Salmi, T.; Kjaergaard, H. G.; Halonen, L. Calculation of Overtone O-H Stretching Bands and Intensities of the Water Trimer J. Phys. Chem. A 2009, 113, 9124-9132
19. Czakó, G.; Kaledin, A. L.; Bowman, J. M. Zero-Point Energy Constrained Quasiclassical, Classical, and Exact Quantum Simulations of Isomerizations and Radial Distribution Functions of the Water Trimer Using an ab Initio Potential Energy Surface Chem. Phys. Lett. 2010, 500, 217-222
20. Salmi, T.; Sälli, E.; Halonen, L. A Nine-Dimensional Calculation of the Vibrational OH Stretching and HOH Bending Spectrum of the Water Trimer J. Phys. Chem. A 2012, 116, 5368-5374
21. Pugliano, N.; Saykally, R. J. Measurement of Quantum Tunneling Between Chiral Isomers of the Cyclic Water Trimer Science 1992, 257, 1937-1940
22. Huisken, F.; Kaloudis, M.; Kulcke, A. Infrared Spectroscopy of Small Size-Selected Water Clusters J. Chem. Phys. 1996, 104, 17-25
23. Paul, J. B.; Collier, C. P.; Saykally, R. J.; Scherer, J. J.; O'Keefe, A. Direct Measurement of Water Cluster Concentrations by Infrared Cavity Ringdown Laser Absorption Spectroscopy J. Phys. Chem. A 1997, 101, 5211-5214
24. 2 J. Chem. Phys. 2000, 112, 10314-10326
25. 2 J. Chem. Phys. 2000, 112, 10293-10313
26. Keutsch, F. N.; Braly, L. B.; Brown, M. G.; Harker, H. A.; Petersen, P. B.; Leforestier, C.; Saykally, R. J. Water Dimer Hydrogen Bond Stretch, Donor Torsion Overtone, and "In-Plane Bend" Vibrations J. Chem. Phys. 2003, 119, 8927-8937
27. Slipchenko, M. N.; Kuyanov, K. E.; Sartakov, B. G.; Vilesov, A. F. Infrared Intensity in Small Ammonia and Water Clusters J. Chem. Phys. 2006, 124, 241101
28. Ceponkus, J.; Uvdal, P.; Nelander, B. Far-Infrared Band Strengths in the Water Dimer: Experiments and Calculations J. Phys. Chem. A 2008, 112, 3921-3926
29. Burnham, C. J.; Xantheas, S. S.; Miller, M. A.; Applegate, B. E.; Miller, R. E. The Formation of Cyclic Water Complexes by Sequential Ring Insertion: Experiment and Theory J. Chem. Phys. 2002, 117, 1109-1122
30. Moudens, A.; Georges, R.; Goubet, M.; Makarewicz, J.; Lokshtanov, S. E.; Vigasin, A. A. Direct Absorption Spectroscopy of Water Clusters Formed in a Continuous Slit Nozzle Expansion J. Chem. Phys. 2009, 131, 204312
31. Mó, O.; Yáñez, M.; Elguero, J. Cooperative (Nonpairwise) Effects in Water Trimers: An ab initio Molecular Orbital Study J. Chem. Phys. 1992, 97, 6628-6638
32. González, L.; Mó, O.; Yáñez, M.; Elguero, J. Cooperative Effects in Water Trimers. The Performance of Density Functional Approaches J. Mol. Struc. (THEOCHEM) 1996, 371, 1-10
33. Glendening, E. D. Natural Energy Decomposition Analysis: Extension to Density Functional Methods and Analysis of Cooperative Effects in Water Clusters J. Phys. Chem. A 2005, 109, 11936-11940
34. Ohno, K.; Okimura, M.; Akai, N.; Katsumoto, Y. The Effect of Cooperative Hydrogen Bonding on the OH Stretching-Band Shift for Water Clusters Studied by Matrix-Isolation Infrared Spectroscopy and Density Functional Theory Phys. Chem. Chem. Phys. 2005, 7, 3005-3014
35. 2, by Velocity Map Imaging J. Chem. Phys. 2011, 134, 211101
36. Ch'ng, L. C.; Samanta, A. K.; Czakó, G.; Bowman, J. M.; Reisler, H. Experimental and Theoretical Investigations of Energy Transfer and Hydrogen-Bond Breaking in the Water Dimer J. Am. Chem. Soc. 2012, 134, 15430-15435
37. Shank, A.; Wang, Y.; Kaledin, A.; Braams, B. J.; Bowman, J. M. Accurate ab initio and "Hybrid" Potential Energy Surfaces, Intramolecular Vibrational Energies, and Classical IR Spectrum of the Water Dimer J. Chem. Phys. 2009, 130, 144314
38. 1 = 0,1) Reactions Using an ab initio Potential Energy Surface J. Chem. Phys. 2009, 131, 244302
39. 3 J. Chem. Phys. 2011, 135, 131101
40. 2O Hydrogen-Bonded Dimer J. Phys. Chem. A 2011, 115, 6903-6909
41. Casterline, B. E.; Mollner, A. K.; Ch'ng, L. C.; Reisler, H. Imaging the State-Specific Vibrational Predissociation of the Hydrogen Chloride-Water Hydrogen-Bonded Dimer J. Phys. Chem. A 2010, 114, 9774-9781
42. Mollner, A. K.; Casterline, B. E.; Ch'ng, L. C.; Reisler, H. Imaging the State-Specific Vibrational Predissociation of the Ammonia Water Hydrogen-Bonded Dimer J. Phys. Chem. A 2009, 113, 10174-10183
43. Wang, Y.; Shepler, B. C.; Braams, B. J.; Bowman, J. M. Full-Dimensional, ab initio Potential Energy and Dipole Moment Surfaces for Water J. Chem. Phys. 2009, 131, 054511
44. Kalescky, R.; Zou, W.; Kraka, E.; Cremer, D. Local Vibrational Modes of the Water Dimer-Comparison of Theory and Experiment Chem. Phys. Lett. 2012, 554, 243-247
45. 2O Phys. Chem. Chem. Phys. 2010, 12, 13983-13991
46. Western, C. M. PGOPHER 2010, a Program for Simulating Rotational Structure; University of Bristol, http://pgopher.chm.bris.ac.uk.
47. Eppink, A. T. J. B.; Parker, D. H. Velocity Map Imaging of Ions and Electrons Using Electrostatic Lenses: Application in Photoelectron and Photofragment Ion Imaging of Molecular Oxygen Rev. Sci. Instrum. 1997, 68, 3477-3484
48. Dribinski, V.; Potter, A. B.; Fedorov, I.; Reisler, H. Two-Photon Dissociation of the NO Dimer in the Region 7.1-8.2 eV: Excited States and Photodissociation Pathways J. Chem. Phys. 2004, 121, 12353
49. Dribinski, V.; Ossadtchi, A.; Mandelshtam, V. A.; Reisler, H. Reconstruction of Abel-Transformable Images: The Gaussian Basis-Set Expansion Abel Transform Method Rev. Sci. Instrum. 2002, 73, 2634-2642
50. Paul, J. B.; Provencal, R. A.; Chapo, C.; Petterson, A.; Saykally, R. J. Infrared Cavity Ringdown Spectroscopy of Water Clusters: O-D Stretching Bands J. Chem. Phys. 1998, 109, 10201-10206
51. Ewing, G. E. Selection Rules for Vibrational Energy Transfer: Vibrational Predissociation of van der Waals Molecules J. Phys. Chem. 1987, 91, 4662-4671
52. Light, J. C. Phase-Space Theory of Chemical Kinetics J. Chem. Phys. 1964, 40, 3221-3229
53. Pechukas, P.; Light, J. C. On Detailed Balancing and Statistical Theories of Chemical Kinetics J. Chem. Phys. 1965, 42, 3281-3291
54. Pechukas, P.; Light, J. C.; Rankin, C. Statistical Theory of Chemical Kinetics: Application to Neutral-Atom-Molecule Reactions J. Chem. Phys. 1966, 44, 794-805
55. Baer, T.; Hase, W. L. Unimolecular Reaction Dynamics: Theory and Experiments; Oxford University Press, Inc.: New York, 1996.
56. 2: Spectroscopy, Structure and Dynamics Int. Rev. Phys. Chem. 1991, 10, 189-206
57. Zwart, E.; ter Meulen, J. J.; Leo Meerts, W.; Coudert, L. H. The Submillimeter Rotation Tunneling Spectrum of the Water Dimer J. Mol. Spectrosc. 1991, 147, 27-39
58. Beyer, T.; Swinehart, D. F. Algorithm 448: Number of Multiply-Restricted Partitions Commun. ACM 1973, 16, 379
59. 3 J. Chem. Phys. 1986, 85, 2528-2537
60. Suhm, M. A.; Farrell, J. J. T.; Ashworth, S. H.; Nesbitt, D. J. High-Resolution Infrared Spectroscopy of DF Trimer: A Cyclic Ground State Structure and DF Stretch Induced Intramolecular Vibrational Coupling J. Chem. Phys. 1993, 98, 5985-5989
61. Farnik, M.; Nesbitt, D. J. Intramolecular Energy Transfer between Oriented Chromophores: High-Resolution Infrared Spectroscopy of HCl Trimer J. Chem. Phys. 2004, 121, 12386