Photoexcitation and photoionization dynamics of water photolysis

Journal of Physical Chemistry A

Volumn 112, Issue 24, 2008, Pages 5502-5508

  Kumar, Anupriya ^a   Kołaski, Maciej ^a,b   Lee, Han Myoung ^a   Kim, Kwang S ^a  

^a Pohang University of Science and Technology (POSTECH)   (South Korea)

^b UNIVERSITY OF SILESIA   (Poland)

Author keywords

[No Author keywords available]

Indexed keywords

ATMOSPHERIC CHEMISTRY; DYNAMICS; HYDROGEN; IONIZATION; MECHANISMS; MOLECULAR DYNAMICS; NANOFLUIDICS; OFFSHORE OIL WELL PRODUCTION; PERTURBATION TECHNIQUES; PHOTOEXCITATION; PHOTOIONIZATION; PHOTOLYSIS; QUANTUM CHEMISTRY; REACTION KINETICS;

AB INITIO MOLECULAR DYNAMICS SIMULATIONS; BORN-OPPENHEIMER MOLECULAR DYNAMICS; COMPLETE ACTIVE SPACE-SELF CONSISTENT FIELD; DIFFERENT MECHANISMS; IONIZATION PROCESSES; PHOTOIONIZATION DYNAMICS; SECOND-ORDER PERTURBATION THEORY; WATER CLUSTERS; WATER PHOTOLYSIS;

IONIZATION OF LIQUIDS;

EID: 48949120837     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp711485b     Document Type: Article

References (77)

1. (a) Ashfold, M. N. R., Baggott, J. E., Eds. Molecular Photodissociation Dynamics; Advances in Gas-Phase Photochemistry and Kinetics; Royal Society of Chemistry: London, 1987.
2. (b) Pichat, P. Water Sci. Technol. 2007, 55, 167.
3. (a) Hurley, S. M.; Dermota, T. E.; Hydutsky, D. P.; Castleman, A. W., Jr J. Chem. Phys. 2003, 118, 9272.
4. (b) Ikeda, T.; Fujiyoshi, S.; Kato, H.; Kudo, A.; Onishi, H. J. Phys. Chem. B 2006, 110, 7883.
5. (c) Abe, R.; Sayama, K.; Sugihara, H. J. Phys. Chem. B 2005, 109, 16052.
6. (a) Bonev, B. P.; Momma, M. J.; DiSanti, M. A.; Dello Russo, N.; Magee-Sauer, K.; Ellis, R. S.; Stark, D. P. Astrophys. J. 2006, 653, 774.
7. (b) Bonev, B. P.; Mumma, M. J.; Dello Russo, N.; Gibb, E. L.; DiSanti, M. A.; Magee-Sauer, K. Astrophys. J. 2004, 615, 1048.
8. (c) Sandor, B. J.; Clancy, R. T. J. Geophys. Res. 2003, 108, 4463.
9. (d) Yung, Y. L.; DeMore, W. B. Photochemistry of Planetary Atmospheres; Oxford University Press: New York, 1999.
10. Hewitt, C. N. Reactive Hydrocarbons in the Atmosphere; Academic Press: San Diego, CA, 1999.
11. Chemistry and Radiation Changes in the Ozone Layer, Zerefos, C. S., Isaksen, I. S. A., Ziomas, I., Eds.; NATO ASI Series, 557; Kluwer Academic Publishers: Dordrecht, The Netherlands, 2000.
12. Cagin, S. Between Earth and Sky: How CFCs Changed Our World and Endangered the Ozone Layer; Pantheon: New York, 1993.
13. Bar-Nun, A.; Dimitrov, V. Icarus 2006, 181, 320.
14. (a) Kim, Y.; Dutta, P. K. J. Phys. Chem. C 2007, 111, 10575.
15. (b) Zhang, J.; Du, P.; Schneider, J.; Jarosz, P.; Eisenberg, R. J. Am. Chem. Soc. 2007, 129, 7726.
16. (c) Maeda, K.; Domen, K. J. Phys. Chem. C 2007, 111, 7851.
17. (d) Lin, W.-H.; Cheng, C.; Hu, C.-C.; Teng, H. Appl. Phys. Lett. 2006, 89, 211904.
18. (e) Maeda, K.; Teramura, K.; Lu, D.; Saito, N.; Inoue, Y.; Domen, K. Angew. Chem., Int. Ed. 2006, 45, 7806.
19. (a) Sander, M. U.; Luther, K.; Troe, J. Ber. Bunsen-Ges. Phys. Chem. 1993, 97, 953.
20. (b) Thomson, C. L.; Madsen, D.; Keiding, S. R.; Thøgersen, J.; Christiansen, O. J. Chem. Phys. 1999, 110, 3453.
21. Okabe, H. Photochemistry of Small Molecules; Wiley: New York, 1978.
22. Crowell, R. A.; Bartels, D. M. J. Phys. Chem. 1996, 100, 17940.
23. (a) Han, P.; Bartels, D. M. J. Phys. Chem. 1992, 96, 4899.
24. (b) Elles, C. G.; Shkrob, I. A.; Crowell, R. A.; Bradforth, S. E. J. Chem. Phys. 2007, 126, 164503.
25. Hart, E. J.; Anbar, M. The Hydrated Electron; Wiley-Interscience: New York, 1971.
26. Swallow, A. J. Radiation Chemistry. An Introduction; Longman: London, 1973.
27. Hartig, K. J.; Getoff, N. J. Photochem. 1982, 18, 29.
28. (a) Nikogosyan, D. N.; Oraevsky, A. A.; Rupasov, V. I. Chem. Phys. 1983, 77, 131.
29. (b) Birkedal, V.; Madsen, E. S. Y.; Petersen, C.; Johnsen, M.; Seegert, A.; Jensen, S. K.; Keiding, S. R.; Thogersen, J. Chem. Phys. 2006, 328, 119.
30. (a) Heller, J. M., Jr.; Hamm, R. N.; Birkoff, R. D.; Painter, L. R. J. Chem. Phys. 1974, 60, 3483.
31. (b) Williams, F.; Varma, S. P.; Hillenius, S. J. Chem. Phys. 1976, 64, 1549.
32. Goddard, W. A., III; Hunt, W. J. Chem. Phys. Lett. 1974, 24, 464.
33. Dutit, O.; Tabche-Fouhaile, A.; Nenner, I.; Frochlich, H.; Guyon, P. M. J. Chem. Phys. 1985, 83, 584.
34. (a) Kim, K. S.; Dupuis, M.; Lie, G. C.; Clementi, E. Chem. Phys. Lett. 1986, 131, 451.
35. (b) Mhin, B.-J.; Kim, H. S.; Kim, H. S.; Yoon, J. W.; Kim, K. S. Chem. Phys. Lett. 1991, 176, 41.
36. (c) Kim, K. S.; Mhin, B. J.; Choi, U.-S.; Lee, K. J. Chem. Phys. 1992, 97, 6649.
37. Franken, K. A.; Jalaie, M.; Dykstra, C. E. Chem. Phys. Lett. 1992, 198, 59.
38. (a) Pribble, R. N.; Zwier, T. S. Science 1994, 265, 75.
39. (b) Pedulla, J. M.; Vila, F.; Jordan, K. D. J. Chem. Phys. 1996, 105, 11091.
40. (c) Gruenloh, C. J.; Carney, J. R.; Arrington, C. A.; Zwier, T. S.; Fredericks, S. Y.; Jordan, K. D. Science 1997, 276, 1678.
41. (a) Kim, J.; Kim, K. S. J. Chem. Phys. 1998, 109, 5886.
42. (b) Kim, J.; Majumdar, D.; Lee, H. M.; Kim, K. S. J. Chem. Phys. 1999, 110, 9128.
43. (c) Lee, H. M.; Suh, S. B.; Lee, J. Y.; Tarakeshwar, P.; Kim, K. S. J. Chem. Phys. 2000, 112, 9759.
44. (a) Xantheas, S. S.; Dunning, T. H., Jr J. Chem. Phys. 1993, 98, 8037.
45. (b) Fanourgakis, G. S.; Apra, E.; Xantheas, S. S. J. Chem. Phys. 2004, 121, 2655.
46. Ojamäe, L.; Shavitt, I.; Singer, S. J. J. Chem. Phys. 1998, 109, 5547.
47. (a) Graf, S.; Mohr, W.; Leutwyler, S. J. Chem. Phys. 1999, 110, 7893.
48. (b) Klopper, W.; Luthi, H. P. Mol. Phys. 1999, 96, 559.
49. (a) Milett, A.; Moszyński, R.; Wormer, P. E. S.; van der Avoird, A. J. Phys. Chem. A 1999, 103, 6811.
50. (b) Gregory, J. K.; Clary, D. C. J. Phys. Chem. 1996, 100, 18014.
51. (c) Severson, M. W.; Buch, V. J. Chem. Phys. 1999, 111, 10866.
52. (d) Kim, K. S.; Tarakeshwar, P.; Lee, J. Y. Chem. Rev. 2000, 100, 4145.
53. (e) Buck, U.; Huisken, F. Chem. Rev. 2000, 100, 3863.
54. (a) Frisch, M. J.; Del Bene, J. E.; Binkley, J. S.; Schaefer III, H. F. J. Chem. Phys. 1986, 84, 2279.
55. (b) Davidson, E. R.; Chakravorty, S. J. Chem. Phys. Lett. 1994, 217, 48.
56. (c) Fowler, J. E.; Schaefer, H. F., III J. Am. Chem. Soc 1995, 117, 446.
57. (d) Valeev, E. F.; Schaefer, H. F., III J. Chem. Phys. 1998, 108, 7197.
58. 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, version 2006.1, a package of ab initio programs. http://www.molpro.net.
59. (a) Kolaski, M.; Lee, H. M.; Pak, C.; Dupuis, M.; Kim, K. S. J. Phys. Chem. A 2005, 109, 9419.
60. (b) Timerghazin, Q. K.; Peslherbe, G. H. J. Am. Chem. Soc. 2003, 125, 9904.
61. (c) Lee, H. M.; Kolaski, M.; Kim, K. S. ChemPhyChem 2008, 9, 567.
62. (d) Kolaski, M.; Lee, H. M.; Pak, C.; Kim, K. S. J. Am. Chem. Soc. 2008, 130, 103.
63. (a) Dupuis, M.; Marquez, A.; Davidson, E. R. HONDO 99.6, 1999, based on HONDO 95.3, Quantum Chemistry Program Exchange (QCPE), Indiana University, Bloomington, IN 47405.
64. (a) Tachikawa, H. J. Phys. Chem. A 2002, 106, 6915.
65. (b) Tachikawa, H. J. Phys. Chem. A 2004, 108, 7853.
66. (a) Mulliken, R. S. J. Chem. Phys. 1955, 23, 1833.
67. (b) Glendening, E. D.; Badenhoop, J. K.; Reed, A. E.; Carpenter, J. E.; Bohmann, J. A.; Morales, C. M.; Weinhold, F. NBO 5.0 program; University of Wisconsin: Madison, WI, 2001.
68. (a) Eigen, M.; Maeyer, L. D. Proc. R. Soc. London, Ser. A 1958, 247, 505.
69. (b) Zundel, G.; Metzer, H. Z. Phys. Chem. (Munich) 1968, 58, 225.
70. (c) Shin, I.; Park, M.; Min, S. K.; Lee, E. C.; Suh, S. B.; Kim, K. S. J. Chem. Phys. 2006, 125, 234305.
71. (d) Singh, N. J.; Park, M.; Min, S. K.; Suh, S. B.; Kim, K. S. Angew. Chem., Int. Ed. 2006, 45, 3795.
72. (e) Jiang, J. C.; Wang, Y. S.; Chang, H. C.; Lin, S. H.; Lee, Y. T.; NiednerSchatteburg, C.; Chang, H. C. J. Am. Chem. Soc. 2000, 122, 1398.
73. (f) Tarakeshwar, P.; Choi, H. S.; Kim, K. S.; Djafari, S.; Buchhold, K.; Reimann, B.; Barth, H.-D.; Brutschy, B. J. Chem. Phys. 2001, 114, 4016.
74. (g) Headrick, J. M.; Diken, E. G.; Walters, R. S.; Hammer, N. I.; Christie, R. A.; Cui, J.; Myshakin, E. M.; Duncan, M. A.; Johnson, M. A.; Jordan, K. D. Science 2005, 308, 1765.
75. (a) Evangelisti, S.; Daudey, J. P.; Malrieu, J. P. Phys. Rev. A 1987, 35,4930.
76. (b) Nikolic̀, D.; Lindroth, E. J. Phys. B: At. Mol. Opt. Phys. 2004, 37. L285.
77. (c) Kaldor, U. Phys. Rev. A 1988, 38, 6013.