Effects of zero-point delocalization on the vibrational frequencies of mixed HCl and water clusters

Journal of Physical Chemistry Letters

Volumn 5, Issue 13, 2014, Pages 2247-2253

  Mancini, John S ^a   Bowman, Joel M ^a  

^a EMORY UNIVERSITY   (United States)

Author keywords

ab initio potentials; anharmonic vibrations; diffusion Monte Carlo; many body; tetramers; trimer

Indexed keywords

CALCULATIONS; CHLORINE COMPOUNDS; DIFFUSION; INTELLIGENT SYSTEMS; MONTE CARLO METHODS; OLIGOMERS; WAVE FUNCTIONS;

AB INITIO POTENTIALS; ANHARMONIC VIBRATIONS; DIFFUSION MONTE CARLO; MANY BODY; TETRAMERS; TRIMER;

GROUND STATE;

EID: 84903833248     PISSN: None     EISSN: 19487185     Source Type: Journal    
DOI: 10.1021/jz500970h     Document Type: Article

References (65)

1. 0 and a Delocalized Zero-Point Wavefunction J. Chem. Phys. 2013, 138, 121102
2. 1,2-HCl: Accurate Energetic and Frequency Shift of HCl Phys. Chem. Chem. Phys. 2003, 5, 2494
3. 2O-HCl J. Phys. Chem. A 2000, 104, 6970-6978
4. 2O-HCl in Liquid Helium Nanodroplets J. Phys. Chem. A 2007, 111, 12192-12199
5. 2 J. Chem. Phys. 2003, 118, 1221
6. Fárník, M.; Weimann, M.; Suhm, M. A. Acidic Protons Before Take-Off: A Comparative Jet Fourier Transform Infrared Study of Small HCl- and HBr-Solvent Complexes J. Chem. Phys. 2003, 118, 10120
7. Letzner, M.; Gruen, S.; Habig, D.; Hanke, K.; Endres, T.; Nieto, P.; Schwaab, G.; Walewski, L.; Wollenhaupt, M.; Forbert, H.; Marx, D.; Havenith, M. High Resolution Spectroscopy of HCl-Water Clusters: IR Bands of Undissociated and Dissociated Clusters Revisited J. Chem. Phys. 2013, 139, 154304
8. 1-3, in Helium Nanodroplets: Studies of Free OH Vibrational Stretching Modes J. Phys. Chem. A 2009, 113, 7360-7365
9. 4 below 1 K: Smallest Droplet of Acid Science 2009, 324, 1545-1548
10. Hassanali, A. A.; Cuny, J.; Ceriotti, M.; Pickard, C. J.; Parrinello, M. The Fuzzy Quantum Proton in the Hydrogen Chloride Hydrates J. Am. Chem. Soc. 2012, 134, 8557-8569
11. 4 Cluster with Path-Integral Molecular Dynamics Simulations Chem. Phys. Lett. 2011, 501, 238-244
12. 2O Cluster Observed by Chirped-Pulse Fourier Transform Microwave Spectroscopy Phys. Chem. Chem. Phys. 2011, 13, 13912-13919
13. Walewski, L.; Forbert, H.; Marx, D. Revealing the Subtle Interplay of Thermal and Quantum Fluctuation Effects on Contact Ion Pairing in Microsolvated HCl ChemPhysChem 2013, 14, 817-826
14. Walewski, A.; Forbert, H.; Marx, D. Quantum Induced Bond Centering in Microsolvated HCl: Solvent Separated versus Contact Ion Pairs J. Phys. Chem. Lett. 2011, 2, 3069-3074
15. Forbert, H.; Masia, M.; Kaczmarek-Kedziera, A.; Nair, N. N.; Marx, D. Aggregation-Induced Chemical Reactions: Acid Dissociation in Growing Water Clusters J. Am. Chem. Soc. 2011, 133, 4062-4072
16. Masia, M.; Forbert, H.; Marx, D. Connecting Structure to Infrared Spectra of Molecular and Autodissociated HCl-Water Aggregates J. Phys. Chem. A 2007, 111, 12181-12191
17. Odde, S.; Mhin, B. J.; Lee, S.; Lee, H. M.; Kim, K. S. Dissociation Chemistry of Hydrogen Halides in Water J. Chem. Phys. 2004, 120, 9524-9535
18. Cabaleiro-Lago, E. M.; Hermida-Ramón, J. M.; Rodriguez-Otero, J. Computational Study of the Dissociation of H-X Acids (X = F, Cl, Br, I) in Water Clusters J. Chem. Phys. 2002, 117, 3160
19. Milet, A.; Struniewicz, C.; Moszynski, R.; Wormer, P. E. S. Theoretical Study of the Protolytic Dissociation of HCl in Water Clusters J. Chem. Phys. 2001, 115, 349
20. n Clusters: Consequences for Anharmonic Vibrational Spectroscopy J. Phys. Chem. A 2001, 105, 8323-8332 (Pubitemid 35378198)
21. n (n = 3, 4) Clusters J. Phys. Chem. A 1999, 103, 4631-4640 (Pubitemid 129570984)
22. n, n = 1-5 J. Chem. Phys. 1998, 109, 973
23. nHCl, n = 1-3 J. Phys. Chem. 1995, 99, 14323-14333
24. Andot, K.; Hynes, J. T. HCl Acid Ionization in Water: A Theoretical Molecular Modeling J. Mol. Liq. 1995, 64, 25-37
25. Amirand, C.; Maillard, D. Spectrum and Structure of Water-Rich Water -Hydracid Complexes from Matrix Isolation Spectroscopy: Evidence for Proton Transfer J. Mol. Struct. 1988, 176, 181-201
26. 2O-HCl in the Gas Phase by Rotational Spectroscopy Chem. Phys. Lett. 1983, 95, 449-452
27. Barnes, A. J. Vibrational Spectroscopy of Hydrogen Halide Molecular Complexes Trapped in Low-Temperature Matrices J. Mol. Struct. 1980, 60, 343-346
28. Schriver, A.; Silvi, B.; Maillard, D.; Perchard, J. P. Structure of Water-Hydrochloric Acid Complexes in Argon and Nitrogen Matrices from Infrared Spectra J. Phys. Chem. 1977, 81, 2095-2102
29. Ault, B. S.; Pimentel, G. C. Infrared Spectrum of the Water-Hydrochloric Acid Complex in Solid Nitrogen J. Phys. Chem. 1973, 77, 57-61
30. Walewski, A.; Forbert, H.; Marx, D. Solvation of Molecules in Superfluid Helium Enhances the "Interaction Induced Localization" Effect J. Chem. Phys. 2014, 140, 144305
31. n Clusters in Helium Nanodroplets: Definitive Assignments in the HCl Stretch Region J. Phys. Chem. A 2010, 114, 8090-8098
32. 2O Clusters in Helium Nanodroplets J. Phys. Chem. Lett. 2010, 1, 2233-2238
33. nHF (n=1-14) Van Der Waals Clusters J. Chem. Phys. 1994, 100, 7166-7181
34. nHF (n=1-14,54) Van Der Waals Clusters: Effects of the Solvent Cluster Size on the Solute Fragmentation Dynamics J. Chem. Phys. 1995, 103, 9228-9241
35. + on a Global Potential Energy Surface Obtained from a Novel Ab Initio Direct Dynamics Approach J. Chem. Phys. 2004, 121, 4105-4116
36. + Cations Phys. Chem. Chem. Phys. 2014, 16, 6217-6224
37. + Cluster: A Marked Influence on Its Thermal Equilibrium State J. Phys. Chem. A 2011, 115, 2483-2488
38. 2 J. Chem. Phys. 2005, 122, 224307
39. - J. Chem. Phys. 2005, 123, 064317
40. Wang, Y.; Bowman, J. M. Ab Initio Potential and Dipole Moment Surfaces for Water. II. Local-Monomer Calculations of the Infrared Spectra of Water Clusters J. Chem. Phys. 2011, 134, 154510
41. Wang, Y.; Huang, X.; Shepler, B. C.; Braams, B. J.; Bowman, J. M. Flexible, Ab Initio Potential, And Dipole Moment Surfaces for Water. I. Tests and Applications for Clusters up to the 22-Mer J. Chem. Phys. 2011, 134, 094509
42. Mancini, J. S.; Bowman, J. M. A New Many-Body Potential Energy Surface for HCl Clusters and Its Application to Anharmonic Spectroscopy and Vibration-Vibration Energy Transfer in the HCl Trimer J. Phys. Chem. A 2014, 10.1021/jp412264t
43. + States of HCl J. Mol. Spectrosc. 2000, 203, 49-64
44. Partridge, H.; Schwenke, D. W. The Determination of an Accurate Isotope Dependent Potential Energy Surface for Water from Extensive Ab Initio Calculations and Experimental Data J. Chem. Phys. 1997, 106, 4618
45. 2 J. Chem. Phys. 1997, 106, 2158
46. Mancini, J. S.; Samanta, A. K.; Bowman, J. M.; Reisler, H. Experiment and Theory Elucidate the Multichannel Predissociation Dynamics of the HCl Trimer: Breaking Up Is Hard To Do J. Phys. Chem. A 2014, 10.1021/jp5015753
47. Vissers, G. W.; Oudejans, L.; Miller, R. E.; Groenenboom, G. C.; van der Avoird, A. Vibrational Predissociation in the HCl Dimer J. Chem. Phys. 2004, 120, 9487-9498
48. Liu, H.; Wang, Y.; Bowman, J. M. Ab Initio Deconstruction of the Vibrational Relaxation Pathways of Dilute HOD in Ice Ih J. Am. Chem. Soc. 2014, 136, 5888-5891
49. Liu, H.; Wang, Y.; Bowman, J. M. Quantum Calculations of Intramolecular IR Spectra of Ice Models Using Ab Initio Potential and Dipole Moment Surfaces J. Phys. Chem. Lett. 2012, 3, 3671-3676
50. Braams, B. J.; Bowman, J. M. Permutationally Invariant Potential Energy Surfaces in High Dimensionality Int. Rev. Phys. Chem. 2009, 28, 577-606
51. + in Full Dimensionality J. Phys. Chem. A 2004, 108, 4991-4994
52. 2 J. Phys. Chem. A 2006, 110, 1569-1574 (Pubitemid 43235723)
53. Werner, H.-J.; Knowles, P. J.; Knizia, G.; MOLPRO, Version 2010.1, a package of ab initio programs. http://www.molpro.net (2010).
54. Kosztin, I. Introduction to the Diffusion Monte Carlo Method Am. J. Phys. 1996, 64, 633
55. McCoy, A. B. Diffusion Monte Carlo Approaches for Investigating the Structure and Vibrational Spectra of Fluxional Systems Int. Rev. Phys. Chem. 2006, 25, 77-107
56. Bowman, J. M.; Carter, S.; Huang, X. MULTIMODE: A Code to Calculate Rovibrational Energies of Polyatomic Molecules Int. Rev. Phys. Chem. 2003, 22, 533-549
57. Bowman, J. M.; Carrington, T.; Meyer, H.-D. Variational Quantum Approaches for Computing Vibrational Energies of Polyatomic Molecules Mol. Phys. 2008, 106, 2145-2182
58. Johnson, S. G. The NLopt Nonlinear-Optimization Package. http://ab-initio.mit.edu/nlopt (2014).
59. 3 J. Chem. Phys. 2011, 135, 131101
60. Mancini, J. S.; Bowman, J. M. On-the-Fly Ab Initio Calculations of Anharmonic Vibrational Frequencies: Local-Monomer Theory and Application to HCl Clusters J. Chem. Phys. 2013, 139, 164115
61. Wang, Y.; Bowman, J. M. Mode-Specific Tunneling Using the QIM Path: Theory and an Application to Full-Dimensional Malonaldehyde J. Chem. Phys. 2013, 139, 154303
62. 2 J. Phys. Chem. A 2014, 118, 684-689
63. 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, 1982-1991
64. Kamarchik, E.; Bowman, J. M. Quantum Vibrational Analysis of Hydrated Ions Using an Ab Initio Potential J. Phys. Chem. A 2010, 114, 12945-12951
65. Kamarchik, E.; Wang, Y.; Bowman, J. M. Quantum Vibrational Analysis and Infrared Spectra of Microhydrated Sodium Ions Using an Ab Initio Potential J. Chem. Phys. 2011, 134, 114311