Isolating the spectral signatures of individual sites in water networks using vibrational double-resonance spectroscopy of cluster isotopomers

Journal of Physical Chemistry Letters

Volumn 1, Issue 15, 2010, Pages 2396-2401

  Guasco, Timothy L ^a   Elliott, Ben M ^a   Johnson, Mark A ^a   Ding, Jing ^b   Jordan, Kenneth D ^b  

^a YALE UNIVERSITY   (United States)

^b UNIVERSITY OF PITTSBURGH   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BOND ACCEPTORS; DOUBLE-RESONANCE SPECTROSCOPY; H-BONDING NETWORKS; HEPTAMERS; ISOTOPOMERS; OVERLAPPING TRANSITIONS; RED-SHIFTED; SPECTRAL SIGNATURE; STRETCHING FREQUENCY; WATER MOLECULE; WATER NETWORKS;

ISOTOPES; RESONANCE;

MOLECULES;

EID: 77955358484     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz100730q     Document Type: Article

References (36)

1. ̄ Cluster through Isomer Photoselected Vibrational Predissociation Spectroscopy and Ab Initio Calculations: Addressing Complexity Beyond Types I-III J. Chem. Phys. 2008, 128, 104314
2. Hammer, N. I.; Shin, J.-W.; Headrick, J. M.; Diken, E. G.; Roscioli, J. R.; Weddle, G. H.; Johnson, M. A. How Do Small Water Clusters Bind an Excess Electron? Science 2004, 306, 675-679
3. 6̄ Isomers J. Phys. Chem. A 2005, 109, 7896-7901
4. 6-21̄ Clusters in the OH Stretching Region: Evolution of the Excess Electron Binding Signature into the Intermediate Cluster Size Regime J. Chem. Phys. 2005, 123, 244311
5. n̄ n = 2-69 J. Chem. Phys. 1990, 92, 3980-3982
6. Verlet, J. R. R.; Bragg, A. E.; Kammrath, A.; Cheshnovsky, O.; Neumark, D. M. Observation of Large Water-Cluster Anions with Surface-Bound Excess Electrons Science 2005, 307, 93-96
7. -, n = 3, 5, 8, 9: Isomers and Continuity with the Dominant Clusters n = 6, 7, ≤ 11 Chem. Phys. Lett. 1998, 297, 90-96
8. Ma, L.; Majer, K.; Chirot, F.; von Issendorff, B. Low Temperature Photoelectron Spectra of Water Cluster Anions J. Chem. Phys. 2009, 131, 144303
9. 2O J. Chem. Phys. 2008, 129, 094303
10. Relph, R. A.; Guasco, T. L.; Elliott, B. M.; Kamrath, M. Z.; McCoy, A. B.; Steele, R. P.; Schofield, D. P.; Jordan, K. D.; Viggiano, A. A.; Ferguson, E. E. How the Shape of an H-Bonded Network Controls Proton-Coupled Water Activation in HONO Formation Science 2010, 327, 308-312
11. 2 J. Chem. Phys. 1986, 85, 2328-2329
12. 6̄ "Hydrated Electron" Cluster: Isomer Interconversion and Substitution at the Double H-Bond Acceptor (AA) Electron-Binding Site Phys. Chem. Chem. Phys. 2008, 10, 3118-3123
13. 1-5 J. Chem. Phys. 2003, 119, 187-194
14. Tsurusawa, T.; Iwata, S. Theoretical Studies of the Water-Cluster Anions Containing the OH{e}HO Structure: Energies and Harmonic Frequencies Chem. Phys. Lett. 1999, 315, 433-440
15. Although both forms I and I bind the excess electron with a single water molecule in an AA motif, they exhibit different electron binding energies, which are due to subtle differences in their H-bonding arrangements.
16. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; J. A. Montgomery, J.; Vreven, T.; Kudin, K. N.; Burant, J. C. et al. Gaussian 03, revision C.02; Gaussian, Inc.: Wallingford, CT, 2004.
17. Head-Gordon, M.; Pople, J. A.; Frisch, M. J. MP2 Energy Evaluation by Direct Methods Chem. Phys. Lett. 1988, 153, 503-506
18. Dunning, T. H., Jr. Gaussian Basis Sets for Use in Correlated Molecular Calculations. I. The Atoms Boron through Neon and Hydrogen J. Chem. Phys. 1989, 90, 1007-1023
19. Kendall, R. A.; Dunning, T. H., Jr.; Harrison, R. J. Electron Affinities of the First-Row Atoms Revisited. Systematic Basis Sets and Wave Functions J. Chem. Phys. 1992, 96, 6796-6806
20. Becke, A. D. Density-Functional Thermochemistry. III. The Role of Exact Exchange J. Chem. Phys. 1993, 98, 5648-5652
21. - J. Phys. Chem. A 2005, 109, 5217-5229
22. Shimanouchi, T. Tables of Molecular Vibrational Frequencies Consolidated, Volume I; National Bureau of Standards: Gaithersburg, MD, 1972; pp 1 - 160.
23. n̄ J. Am. Chem. Soc. 2006, 128, 13932-13939
24. n, n = 1-6. I. Optimal Structures and Vibrational Spectra J. Chem. Phys. 1993, 99, 8774-8792
25. n, n = 1-6. II Analysis of Many-Body Interactions J. Chem. Phys. 1994, 100, 7523-7534
26. Jensen, J. O.; Krishnan, P. N.; Burke, L. A. Theoretical-Study of Water Clusters - Octamer Chem. Phys. Lett. 1995, 246, 13-19
27. 8 Science 1997, 276, 1678-1681
28. n Clusters, n = 8, 9, 10 Phys. Rev. Lett. 1998, 80, 2578-2581 (Pubitemid 128621615)
29. 2O. II. Infrared Line Shapes and Vibrational Stokes Shift J. Chem. Phys. 2002, 117, 8847-8854
30. Fecko, C. J.; Eaves, J. D.; Loparo, J. J.; Tokmakoff, A.; Geissler, P. L. Ultrafast Hydrogen-Bond Dynamics in the Infrared Spectroscopy of Water Science 2003, 301, 1698-1702
31. 2O J. Chem. Phys. 2004, 120, 8107-8117
32. Moller, K. B.; Rey, R.; Hynes, J. T. Hydrogen Bond Dynamics in Water and Ultrafast Infrared Spectroscopy: A Theoretical Study J. Phys. Chem. A 2004, 108, 1275-1289
33. -1 is barely visible, if indeed present. This asymmetry in response occurs because the cross section of the AA transition is much larger than that for the AAD band, in addition to possible nonstatistical population of the isotopomers.
34. Hock, C.; Schmidt, M.; Kuhnen, R.; Bartels, C.; Ma, L.; Haberland, H.; von Issendorff, B. Calorimetric Observation of the Melting of Free Water Nanoparticles at Cryogenic Temperatures Phys. Rev. Lett. 2009, 103, 073401
35. Gerhards, M.; Unterberg, C.; Gerlach, A. Structure of a β-Sheet Model System in the Gas Phase: Analysis of the C=O Stretching Vibrations Phys. Chem. Chem. Phys. 2002, 4, 5563-5565
36. Stearns, J. A.; Das, A.; Zwier, T. S. Hydrogen Atom Dislocation in the Excited State of Anthranilic Acid: Probing the Carbonyl Stretch Fundamental and the Effects of Water Complexation Phys. Chem. Chem. Phys. 2004, 6, 2605-2610