Density functional theory simulations of two-dimensional infrared spectra for hydrogen-bonded acetic acid dimers

International Journal of Quantum Chemistry

Volumn 104, Issue 5, 2005, Pages 782-793

  Dreyer, Jens ^a  

^a MAX BORN INSTITUT   (Germany)

Author keywords

Anharmonic coupling; Density functional theory; Hydrogen bonding; Multidimensional spectroscopy

Indexed keywords

COMPUTER SIMULATION; DIMERS; FERMI LEVEL; HYDROGEN BONDS; INFRARED SPECTROSCOPY; PROBABILITY DENSITY FUNCTION;

ANHARMONIC COUPLING; COUPLING MECHANISMS; FERMI RESONANCE; MULTIDIMENSIONAL SPECTROSCOPY;

ACETIC ACID;

EID: 24944484771     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.20598     Document Type: Article

References (89)

1. Mukamel, S.; Pyriatinski, A.; Chernyak, V. Acc Chem Res 1999, 32, 145.
2. Mukamel, S. Annu Rev Phys Chem 2000, 51, 691.
3. Mukamel, S.; Hochstrasser, R., Eds. Chem Phys 2001, 266, 135 (Spec Issue).
4. Hamm, P.; Hochstrasser, R. M. In Ultrafast Infrared and Raman Spectroscopy; Fayer, M. D., Ed.; Marcel Dekker: New York, 2001; p 273.
5. Wright, J. C. Int Rev Phys Chem 2002, 21, 185.
6. Ge, N.-H.; Hochstrasser, R. M. Phys Chem Commun 2002, 5, 17.
7. Khalil, M.; Demirdven, N.; Tokmakoff, A. J Phys Chem A 2003, 107, 5258.
8. Jonas, D. M. Annu Rev Phys Chem 2003, 54, 425.
9. Stolow, A.; Jonas, D. M. Science 2004, 305, 1575.
10. Tanimura, Y.; S., M. J Chem Phys 1993, 99, 9496.
11. Kaufman, L.; Heo, J.; Fleming, G.; Sung, J.; Cho, M. Chem Phys 2001, 266, 251.
12. Kubarych, K. J.; Milne, C. J.; Lin, S.; Astinov, V.; Miller, R. J. D. J Chem Phys 2002, 116, 2016.
13. Hamm, P.; Lim, M.; Hochstrasser, R. M. J Phys Chem B 1998, 102, 6123.
14. Asplund, M. C.; Zanni, M. T.; Hochstrasser, R. M. Proc Natl Acad Sci USA 2000, 97, 8219.
15. Golonzka, O.; Khalil, M.; Demirdöven, N.; Tokmakoff, A. J Chem Phys 2001, 115, 10814.
16. Zhao, W.; Wright, J. C. Phys Rev Lett 2000, 84, 1411.
17. Dlott, D. Chem Phys 2001, 266, 149.
18. Hybl, J. D.; Albrecht, A. W.; Sarah, M.; Gallagher, F.; Jonas, D. M. Chem Phys Lett 1998, 297, 307.
19. Hybl, J. D.; Ferro, A. A.; Jonas, D. M. J Chem Phys 2001, 115, 6606.
20. Brixner, T.; Mancal, T.; Stiopkin, I. V.; Fleming, G. R. J Chem Phys 2004, 121, 4221.
21. Brixner, T.; Stiopkin, I. V.; Fleming, G. R. Opt Lett 2004, 29, 884.
22. Woutersen, S.; Hamm, P. J Phys Chem B 2000, 104, 11316.
23. Bredenbeck, J.; Helbing, J.; Sieg, A.; Schrader, T.; Zinth, W.; Renner, C.; Behrendt, R.; Moroder, L.; Wachtveitl, J.; Hamm, P. Proc Natl Acad Sci USA 2003, 100, 6452.
24. Bredenbeck, J.; Hamm, P. J Chem Phys 2003, 119, 1569.
25. Abramavicius, D.; Zhuang, W.; Mukamel, S. J Phys Chem B 2004, 108, 18034.
26. Moran, A. M.; Park, S.-M.; Dreyer, J.; Mukamel, S. J Chem Phys 2003, 118, 3651.
27. Moran, A.; Mukamel, S. Proc Natl Acad Sci USA 2004, 101, 506.
28. Stenger, J.; Madsen, D.; Dreyer, J.; Nibbering, E. T. J.; Hamm, P.; Elsaesser, T. J Phys Chem A 2001, 105, 2929.
29. Madsen, D.; Stenger, J.; Dreyer, J.; Nibbering, E. T. J.; Hamm, P.; Elsaesser, T. Chem Phys Lett 2001, 341, 56.
30. Stenger, J.; Madsen, D.; Dreyer, J.; Hamm, P.; Nibbering, E. T. J.; Elsaesser, T. Chem Phys Lett 2002, 354, 256.
31. Madsen, D.; Stenger, J.; Dreyer, J.; Hamm, P.; Nibbering, E. T. J.; Elsaesser, T. Bull Chem Soc Jpn 2002, 75, 909.
32. Lim, M.; Hochstrasser, R. M. J Chem Phys 2001, 115, 7629.
33. Heyne, K.; Huse, N.; Nibbering, E. T. J.; Elsaesser, T. J Phys Condens Matter 2003, 15, S129.
34. Heyne, K.; Huse, N.; Nibbering, E. T. J.; Elsaesser, T. Chem Phys Lett 2003, 369, 591.
35. Heyne, K.; Huse, N.; Nibbering, E. T. J.; Elsaesser, T. Chem Phys Lett 2003, 382, 19.
36. Huse, N.; Heyne, K.; Dreyer, J.; Nibbering, E. T. J.; Elsaesser, T. Phys Rev Lett 2003, 91, 197401.
37. Krummel, A. T.; Mukherjee, P.; Zanni, M. T. J Phys Chem B 2003, 107, 9165.
38. Heyne, K.; Huse, N.; Dreyer, J.; Nibbering, E. T. J.; Elsaesser, T.; Mukamel, S. J Chem Phys 2004, 121, 902.
39. Rezus, Y. L. A.; Madsen, D.; Bakker, H. J. J Chem Phys 2004, 121, 10599.
40. Asbury, J. B.; Steinel, T.; Stromberg, C.; Gaffney, K. J.; Piletic, I. R.; Fayer, M. D. J Chem Phys 2003, 119, 12981.
41. Piletic, I. R.; Gaffney, K. J.; Fayer, M. D. J Chem Phys 2003, 119, 423.
42. Laenen, R.; Rauscher, C.; Laubereau, A. Phys Rev Lett 1998, 80, 2622.
43. Gale, G. M.; Gallot, G.; Hache, F.; Lascoux, N.; Bratos, S.; Leicknam, J. C. Phys Rev Lett 1999, 82, 1068.
44. Bratos, S.; Gale, G. M.; Gallot, G.; Hache, F.; Lascoux, N.; Leicknam, J. C. Phys Rev E 2000, 61, 5211.
45. Deàk, J. C.; Rhea, S. T.; Iwaki, L. K.; Dlott, D. D. J Phys Chem A 2000, 104, 4866.
46. Stenger, J.; Madsen, D.; Hamm, P.; Nibbering, E. T. J.; Elsaesser, T. Phys Rev Lett 2001, 87, 027 401.
47. Stenger, J.; Madsen, D.; Hamm, P.; Nibbering, E. T. J.; Elsaesser, T. J Phys Chem A 2002, 106, 2341.
48. Laenen, R.; Simeonidis, K.; Laubereau, A. J Phys Chem B 2002, 106, 408.
49. Bakker, H. J. In Understanding Chemical Reactivity; Vol 23: Ultrafast Hydrogen Bonding Dynamics and Proton Transfer Processes in the Condensed Phase; Elsaesser, T.; Bakker, H. J., Eds.; Kluwer Academic: Dordrecht, 2002; p 31.
50. Fecko, C. J.; Eaves, J. D.; Loparo, J. J.; Tokmakoff, A.; Geissler, P. L. Science 2003, 301, 1698.
51. Omta, A. W.; Kropman, M. F.; Woutersen, S.; Bakker, H. J. J Chem Phys 2003, 119, 12457.
52. Pakoulev, A.; Wang, Z.; Dlott, D. D. Chem Phys Lett 2003, 371, 594.
53. Pakoulev, A.; Wang, Z.; Pang, Y.; Dlott, D. D. Chem Phys Lett 2003, 380, 404.
54. Yeremenko, S.; Pshenichnikov, M. S.; Wiersma, D. A. Chem Phys Lett 2003, 369, 107.
55. Wang, Z. H.; Pang, Y. S.; Dlott, D. D. J Chem Phys 2004, 120, 8345.
56. Amir, W.; Gallot, G.; Hache, F. J Chem Phys 2004, 121, 7908.
57. Bakker, H. J.; Lock, A. J.; Madsen, D. Chem Phys Lett 2004, 384, 236.
58. Asbury, J. B.; Steinel, T.; Stromberg, C.; Corcelli, S. A.; Lawrence, C. P.; Skinner, J. L.; Fayer, M. D. J Phys Chem A 2004, 108, 1107.
59. Steinel, T.; Asbury, J. B.; Corcelli, S. A.; Lawrence, C. P.; Skinner, J. L.; Fayer, M. D. Chem Phys Lett 2004, 386, 295.
60. Hadži, D., Ed. Theoretical Treatments of Hydrogen Bonding; John Wiley: Chichester, 1997.
61. Nibbering, E. T. J.; Elsaesser, T. Chem Rev 2004, 104, 1887.
62. Elsaesser, T.; Bakker, H. J. Understanding Chemical Reactivity; Vol 23: Ultrafast Hydrogen Bonding Dynamics and Proton Transfer Processes in the Condensed Phase; Kluwer Academic: Dordrecht, 2002.
63. Fujii, Y.; Yamada, H.; Mitzuta, M. J Phys Chem 1988, 92, 6768.
64. Marechal, Y.; Witkowski, A. J Chem Phys 1968, 48, 3697.
65. Maréchal, Y. J Chem Phys 1987, 87, 6344.
66. Häber, T.; Schmitt, U.; Emmeluth, C.; Suhm, M. A. Faraday Discuss 2001, 118, 331.
67. Emmeluth, C.; Suhm, M. A.; Luckhaus, D. J Chem Phys 2003, 118, 2242.
68. Chamma, D.; Henri-Rousseau, O. Chem Phys 1999, 248, 53.
69. Chamma, D.; Henri-Rousseau, O. Chem Phys 1999, 248, 71.
70. Chamma, D.; Henri-Rousseau, O. Chem Phys 1999, 248, 91.
71. Dreyer, J. J Chem Phys (in press).
72. Mukamel, S. Oxford Series in Optical and Imaging Sciences; Vol 6: Principles of Nonlinear Optical Spectroscopy; Oxford University Press: Oxford, 1995.
73. Hochstrasser, R. M. Chem Phys 2001, 266, 273.
74. Golonzka, O.; Tokmakoff, A. J Chem Phys 2001, 115, 297.
75. Barron, L. D., Ed. Molecular Light Scattering and Optical Activity; Cambridge University Press: Cambridge, 1982.
76. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B. G.; Chen, W.; Wong, M. W.; Andres, J. L.; Head-Gordon, M.; S., R. E.; Pople, J. A. Gaussian 98, Revision A.9; Gaussian: Pittsburgh, PA, 1998.
77. Burneau, A.; Genin, F.; Quiles, F. Phys Chem Chem Phys 2000, 2, 5020.
78. Moran, A. M.; Dreyer, J.; Mukamel, S. J Chem Phys 2003, 118, 1347.
79. Hahn, S.; Park, K.; Cho, M. J Chem Phys 1999, 111, 4121.
80. Park, K.; Cho, M.; Hahn, S.; Kim, D. J Chem Phys 1999, 111, 4131.
81. Schneider, W.; Thiel, W. Chem Phys Lett 1989, 157, 367.
82. Dressler, S.; Thiel, W. Chem Phys Lett 1997, 273, 71.
83. Hayashi, T.; Mukamel, S. J Chem Phys 2003, 107, 9113.
84. Lehoucq, R. B. Analysis and Implementation of an Implicitly Restarted Iteration; PhD thesis; Rice University: Houston, TX, 1995.
85. Hayashi, T.; Mukamel, S. Bull Kor Chem Soc 2003, 24, 1097.
86. Stepanov, B. I. Nature 1946, 157, 808.
87. Redington, R. L.; Lin, K. C. J Chem Phys 1971, 54, 4111.
88. Florio, G. M.; Zwier, T. S.; Myshakin, E. M.; Jordan, K. D.; Sibert, E. L. J Chem Phys 2003, 118, 1735.
89. Huse, N.; Nibbering, E. T. J.; Elsaesser, T. (in preparation).