Photochemistry of hydrogen halides on water clusters: Simulations of electronic spectra and photodynamics, and comparison with photodissociation experiments

Journal of Physical Chemistry A

Volumn 115, Issue 23, 2011, Pages 6155-6168

  Ončák, Milan ^a,b   Slavíček, Petr ^a,b   Fárník, Michal ^b   Buck, Udo ^c  

^a INSTITUTE OF CHEMICAL TECHNOLOGY   (Czech Republic)

^b J HEYROVSKÝ INSTITUTE OF PHYSICAL CHEMISTRY   (Czech Republic)

^c MAX PLANCK INSTITUTE FOR DYNAMICS AND SELF ORGANIZATION   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

CHARGE-TRANSFER-TO-SOLVENT; CONTACT ION PAIRS; COVALENTLY BOUND; ELECTRONIC ABSORPTION SPECTRA; ELECTRONIC SPECTRUM; EXCITATION PROCESS; GROUND-STATE DENSITY; HYDROGEN ATOMS; HYDROGEN HALIDES; HYDRONIUMS; IONIC STRUCTURE; MOLECULAR SIMULATIONS; NON EQUILIBRIUM; O RADICALS; PATH-INTEGRAL MOLECULAR DYNAMICS; POLARIZABLE CONTINUUM MODEL; RED-SHIFTED; SOLVENT EFFECTS; STRUCTURAL TYPE; THEORETICAL RESULT; UV LASER LIGHTS; WATER CLUSTER; WATER MOLECULE;

BROMINE; CALCULATIONS; CHEMICAL REACTIONS; CHLORINE; CHLORINE COMPOUNDS; CONTINUUM MECHANICS; ELECTRIC CIRCUIT BREAKERS; ELECTRON ENERGY LOSS SPECTROSCOPY; EXCITED STATES; EXPERIMENTS; GROUND STATE; HYDROGEN; ICE; INVESTMENTS; KINETIC ENERGY; LIGHT ABSORPTION; MOLECULAR DYNAMICS; NANOPARTICLES; PHOTODISSOCIATION; RADIATION CHEMISTRY; SOLVENTS;

WATER ABSORPTION;

EID: 79959975916     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp111264e     Document Type: Article

References (83)

1. Molina, M. J.; Tso, T. L.; Molina, L. T.; Wang, F. C. Y. Science 1987, 238, 1253.
2. Tolbert, M. A.; Rossi, M. J.; Malhotra, R.; Golden, D. M. Science 1987, 238, 1258.
3. Peter, T. Annu. Rev. Phys. Chem. 1997, 48, 785.
4. Huthwelker, T.; Ammann, M.; Peter, T. Chem. Rev. 2006, 106, 1375.
5. Bianco, R.; Hynes, J. T. Chem. Rev. 2006, 39, 159.
6. Solomon, S.; Garcia, R. R.; Rowland, F. S.; Wuebbles, D. J. Nature 1986, 321, 755.
7. Ayotte, P.; Hebert, M.; Marchand, P. J. Chem. Phys. 2005, 123, 184501.
8. Kuo, J. L.; Klein, M. L. J. Chem. Phys. 2004, 120, 4690.
9. Rabinowitch, E. Rev. Mod. Phys. 1942, 14, 112.
10. Blandamer, M. J.; Fox, M. F. Chem. Rev. 1970, 70, 59.
11. Hurley, S. M.; Dermota, T. E.; Hydutsky, D. P.; Castleman, A. W. Science 2002, 29, 202.
12. Hurley, S. M.; Dermota, T. E.; Hydutsky, D. P.; Castleman, A. W. J. Chem. Phys. 2003, 118, 9272.
13. Kang, H.; Shin, T. H.; Park, S. C.; Kim, I. K.; Han, S. J. J. Am. Chem. Soc. 2000, 122, 9842.
14. Kondo, M.; Kawanowa, H.; Gotoh, Y.; Souda, R. J. Chem. Phys. 2004, 121, 8589.
15. Parent, P.; Laffon, C. J. Phys. Chem. B 2005, 109, 1547.
16. Park, S. C.; Kang, H. J. Phys. Chem. B 2005, 109, 5124.
17. McNeill, V. F.; Loerting, T.; Geiger, F. M.; Trout, B. L.; Molina, M. J. Proc. Natl. Acad. Sci. U.S.A. 2006, 103, 9422.
18. McNeill, V. F.; Geiger, F. M.; Loerting, T.; Trout, B. L.; Molina, L. T.; Molina, M. J. J. Phys. Chem. A 2007, 111, 6274.
19. Galamba, N.; Mata, R. A.; Costa Cabral, B. J. J. Phys. Chem. A 2010, 113, 14684.
20. Fulton, J.; Balasubramanian, M. J. Chem. Phys. 2010, 132, 12597.
21. Odde, S.; Mhin, B. J.; Lee, K. H.; Lee, H. M.; Tarakeshwar, P.; Kim, K. S. J. Phys. Chem. A 2006, 110, 7918.
22. Packer, M. J.; Clary, D. C. J. Phys. Chem. 1995, 99, 14323.
23. Re, S.; Osamura, Y.; Suzuki, Y.; Schaefer, H. F. J. Chem. Phys. 1998, 109, 973.
24. Al-Halabi, A.; Bianco, R.; Hynes, J. J. Phys. Chem. A 2002, 106, 7639.
25. Cabaleiro-Lago, E. M.; Hermida-Ramon, J. M.; Rodriguez- Otero, J. J. Chem. Phys. 2002, 117, 3160.
26. Odde, S.; Mhin, B. J.; Lee, S.; Lee, H. M.; Kim, K. S. J. Chem. Phys. 2004, 120, 9524.
27. Goursot, A.; Fischer, G.; Lovallo, C.; Salahub, D. Theor. Chem. Acc. 2005, 114, 115.
28. Buch, V.; Mohamed, F.; Parrinello, M.; Devlin, J. J. Chem. Phys. 2007, 126, 074503.
29. Masia, M.; Forbert, H.; Marx, D. J. Phys. Chem. A 2007, 111, 12181.
30. Sugawara, S.; Yoshikawa, T.; Takayanagi, T.; Tachikawa, M. Chem. Phys. Lett. 201010.1016/j.cplett.2010.11.051.
31. Weimann, M.; Fárník, M.; Suhm, M. A. Phys. Chem. Chem. Phys. 2002, 4, 3933.
32. Fárník, M.; Weimann, M.; Suhm, M. A. J. Chem. Phys. 2003, 118, 10120.
33. Hydutsky, D. P.; Bianco, N. J.; Castleman, A. W. Chem. Phys. Lett. 2009, 476, 15.
34. Gutberlet, A.; Schwaab, G.; Birer, O.; Masia, M.; Kaczmarek, A.; Forbert, H.; Havenith, M.; Marx, D. Science 2009, 324, 1545.
35. Flynn, S. D.; Skvorstov, D.; Morrison, A. M.; Liang, T.; Choi, M. Y.; Douberly, G. E.; Vilesov, A. F. J. Phys. Chem. Lett. 2010, 1, 2233.
36. Morrison, A. M.; Flynn, S. D.; Liang, T.; Douberly, G. E. J. Phys. Chem. A 2010, 114, 809.
37. Buch, V.; Sadlej, J.; Aytemiz-Uras, N.; Devlin, J. P. J. Phys. Chem. A 2002, 106, 9374.
38. Devlin, J.; Gulluru, D.; Buch, V. J. Phys. Chem. B 2005, 109, 3392.
39. Sobolewski, A. L.; Domcke, W. J. Phys. Chem. A 2003, 107, 1557.
40. Sobolewski, A. L.; Domcke, W. Phys. Chem. Chem. Phys. 2005, 7, 970.
41. Sobolewski, A. L.; Domcke, W. Phys. Chem. Chem. Phys. 2007, 9, 3818.
42. Ončák, M.; Slavíček, P.; Poterya, V.; Fárník, M.; Buck, U. J. Phys. Chem. A 2008, 112, 5344.
43. Lee, H. M.; Kolaski, M.; Kim, K. S. ChemPhysChem 2008, 9, 567.
44. Chen, X.; Bradforth, S. Annu. Rev. Phys. Chem. 2008, 59, 203.
45. Sobolewski, A. L.; Domcke, W. Phys. Chem. Chem. Phys. 2002, 4, 4.
46. Sobolewski, A. L.; Domcke, W. J. Chem. Phys. 2005, 122, 184320.
47. Poterya, V.; Fárník, M.; Slavíček, P.; Buck, U.; Kresin, V. V. J. Chem. Phys. 2007, 126, 071101.
48. Fárník, M.; Buck, U. Phys. Script. 2007, 76, 73.
49. Poterya, V.; Fedor, J.; Pysanenko, A.; Tkáč, O.; Lengyel, J.; Ončák, M.; Slavíček, P.; Fárník, M. Phys. Chem. Chem. Phys. 201010.1039/C0CP01518K.
50. Slavíček, P.;Ždánská, P.; Jungwirth, P.; Baumfalk, R.; Buck, U. J. Phys. Chem. A 2000, 104, 7793.
51. Baumfalk, R.; Nahler, N. H.; Buck, U.; Niv, M. Y.; Gerber, R. B. J. Chem. Phys. 2000, 113, 329.
52. Baumfalk, R.; Nahler, N. H.; Buck, U. Phys. Chem. Chem. Phys. 2001, 3, 2372.
53. Nahler, N. H.; Baumfalk, R.; Buck, U.; Vach, H.; Slavíček, P.; Jungwirth, P. Phys. Chem. Chem. Phys. 2003, 5, 3394.
54. Slavíček, P.; Jungwirth, P.; Lewerenz, M.; Nahler, N. H.; Fárník, M.; Buck, U. J. Chem. Phys. 2004, 120, 4498.
55. Nahler, N. H.; Fárník, M.; Buck, U.; Vach, H.; Gerber, R. B. J. Chem. Phys. 2004, 121, 1293.
56. Fárník, M.; Nahler, N. H.; Buck, U.; Slavíč ek, P.; Jungwirth, P. Chem. Phys. 2005, 315, 161.
57. Gauduel, Y.; Pommeret, S.; Migus, A.; Yamada, N.; Antonetti, A. J. Am. Chem. Soc. 1990, 112, 2925-2931.
58. Poterya, V.; Fárník, M.; Ončák, M.; Slavíček, P. Phys. Chem. Chem. Phys. 2008, 10, 4835.
59. Novotny, O.; Buhr, H.; Stutzel, J.; Mendes, M.; Berg, M.; Bing, D.; Froese, M.; Grieser, M.; Heber, O.; Jordon-Thaden, B.; Krantz, C.; Lange, M.; Lestinsky, M.; Novotny, S.; Menk, S.; Orlov, D.; Petrignani, A.; Rappaport, M.; Shornikov, A.; Schwalm, D.; Zajfman, D.; Wolf, A. J. Phys. Chem. A 2010, 114, 4870.
60. Ojekull, J.; Andersson, P.; Nagard, M.; Pettersson, J.; Markovic, N.; Derkatch, A.; Neau, A.; Al Khalili, A.; Rosen, S.; Larsson, M.; Semaniak, J.; Danared, H.; Kallberg, A.; Osterdahl, F.; af Ugglas, M. J. Chem. Phys. 2007, 127, 194301.
61. Luo, M.; Jungen, M. Chem. Phys. 1999, 241, 297.
62. Park, J. K. Chem. Phys. Lett. 1999, 315, 119.
63. Park, J.; Kim, B.; Koo, I. Chem. Phys. Lett. 2002, 356, 63.
64. Forck, R.; Dauster, I.; Schieweck, Y.; Zeuch, R.; Buck, U.; Ončák, M.; Slavíček, P. J. Chem. Phys. 2010, 132, 221102.
65. Yanai, T.; Tew, D.; Handy, N. Chem. Phys. Lett. 2004, 393, 51.
66. Bergner, A.; Dolg, M.; Kuchle, W.; Stoll, H.; Preuss, H. Mol. Phys. 1993, 80, 1431.
67. Ončák, M.; ŠiŠtík, L.; Slavíček, P. J. Chem. Phys. 2010, 133, 174303.
68. Tomasi, J.; Mennucci, B.; Cammi, R. Chem. Rev. 2005, 105, 2999.
69. Cossi, M.; Barone, V. J. Phys. Chem. A 2000, 104, 10614.
70. Ben-Nun, M.; Martinez, T. J. Chem. Phys. 1998, 108, 7244.
71. Ben-Nun, M.; Quenneville, J.; Martinez, T. J. Phys. Chem. A 2000, 104, 5161.
72. Werner, H.-J.; Knowles, P. J.; Lindh, R.; Manby, F. R.; Schütz, M.; Celani, P.; Korona, T.; Rauhut, G.; Amos, R. D.; Bernhardsson, A.; Berning, A.; Cooper, D. L.; Deegan, M. J. O.; Dobbyn, A. J.; Eckert, F.; Hampel, C.; Hetzer, G.; Lloyd, A. W.; McNicholas, S. J.; Meyer, W.; Mura, M. E.; Nicklass, A.; Palmieri, P.; Pitzer, R.; Schumann, U.; Stoll, H.; Stone, A. J.; Tarroni, R.; Thorsteinsson, T. Molpro, a package of ab initio programs, version 2006.1; 2006.
73. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Nakatsuji, H.; Caricato, M.; Li, X.; Hratchian, H. P.; Izmaylov, A. F.; Bloino, J.; Zheng, G.; Sonnenberg, J. L.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Montgomery, Jr., J. A.; Peralta, J. E.; Ogliaro, F.; Bearpark, M.; Heyd, J. J.; Brothers, E.; Kudin, K. N.; Staroverov, V. N.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Rega, N.; Millam, J. M.; Klene, M.; Knox, J. E.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Martin, R. L.; Morokuma, K.; Zakrzewski, V. G.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Dapprich, S.; Daniels, A. D.; Farkas, ~A .; Foresman, J. B.; Ortiz, J. V.; Cioslowski, J.; Fox, D. J. Gaussian 09, Revision A.1.; Gaussian, Inc.: Wallingford, CT, 2009.
74. Levine, B.; Coe, J.; Virshup, A.; Martinez, T. Chem. Phys. 2008, 347, 3.
75. Devlin, J. P.; Uras, N.; Sadlej, J.; Buch, V. Nature 2002, 417, 269.
76. Bradforth, S.; Jungwirth, P. J. Phys. Chem. A 2002, 106, 1286.
77. Chulkov, S. K.; Stepanov, N. F.; Novakovskaya, Y. V. Russ. J. Phys. Chem. A 2009, 83, 798.
78. n is illustrated in Figure 11.
79. Note, that in the experiment with the 193 nm photodissociation laser the 243 nm radiation has to also be present for the hydrogen REMPI ionization and can contribute to the dissociation of the molecule.
80. 58
81. The estimated error bars were quite large for the HI system at 243 nm, where the signals were significantly lower.
82. n cluster, and if the H/D exchange would occur, the signal ratio orders of magnitude larger than the measured ones would be expected.
83. Vaida, V. Int. J. Photoenergy 2005, 7, 61.