Ultrafast vibrational spectroscopy of water and aqueous N-methylacetamide: Comparison of different electronic structure/molecular dynamics approaches

Journal of Chemical Physics

Volumn 121, Issue 18, 2004, Pages 8887-8896

  Schmidt, J R ^a   Corcelli, S A ^a   Skinner, J L ^a  

^a UNIVERSITY OF WISCONSIN MADISON   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTROSTATIC POTENTIALS; N-METHYLACETAMIDE (NMA); VIBRATIONAL FREQUENCIES; VIBRATIONAL SPECTROSCOPY;

COMPUTER SIMULATION; DEUTERIUM; ELECTRIC FIELDS; ELECTRONIC STRUCTURE; HEAVY WATER; MOLECULAR DYNAMICS; MOLECULAR VIBRATIONS; SPECTROSCOPIC ANALYSIS; WATER;

ORGANIC COMPOUNDS;

EID: 9744273194     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1791632     Document Type: Article

References (74)

1. J. B. Asbury, T. Steinel, C. Stromberg, K. J. Gaffney, I. R. Piletic, A. Goun, and M. D. Fayer, Chem. Phys. Lett. 374, 362 (2003).
2. J. Bredenbeck and P. Hamm, J. Chem. Phys. 119, 1569 (2003).
3. M. Khalil, N. Demirdöven, and A. Tokmakoff, J. Phys. Chem. A 107, 5258 (2003).
4. A. T. Krummel, P. Mukherjee, and M. T. Zanni, J. Phys. Chem. B 107, 9165 (2003).
5. S. Woutersen, R. Pfister, P. Hamm, Y. Mu. D. S. Kosov, and G. Stock, J. Chem. Phys. 117, 6833 (2002).
6. O. Golonzka, M. Khalil, N. Demirdöven, and A. Tokmakoff, Phys. Rev. Lett. 86, 2154 (2001).
7. D. E. Thompson, K. A. Merchant, and M. D. Fayer, J. Chem. Phys. 115, 317 (2001).
8. S. Woutersen and P. Hamm, J. Chem. Phys. 115, 7737 (2001).
9. S. Woutersen and P. Hamm, J. Chem. Phys. 114, 2727 (2001).
10. M. T. Zanni, M. C. Asplund, and R. M. Hochstrasser, J. Chem. Phys. 114, 4579 (2001).
11. M. T. Zanni, S. Gnanakaran, J. Stenger, and R. M. Hochstrasser, J. Phys. Chem. B 105, 6520 (2001).
12. M. C. Asplund, M. T. Zanni, and R. M. Hochstrasser, Proc. Natl. Acad. Sci. U.S.A. 97, 8219 (2000).
13. A. Piryatinski, S. Tretiak, V. Chernyak, and S. Mukamel, J. Raman Spectrosc. 31, 125 (2000).
14. S. Woutersen and P. Hamm, J. Phys. Chem. B 104, 11316 (2000).
15. W. Zhao and J. C. Wright, Phys. Rev. Lett. 84, 1411 (2000).
16. P. Hamm, M. Lim, W. F. DeGrado, and R. M. Hochstrasser, Proc. Natl. Acad. Sci. U.S.A. 96, 2036 (1999).
17. P. Hamm, M. Lim, and R. M. Hochstrasser, J. Phys. Chem. B 102, 6123 (1998).
18. E. C. Fulmer, P. Mukherjee, A. T. Krummel, and M. T. Zanni, J. Chem. Phys. 120, 8067 (2004).
19. T. Steinel, J. B. Asbury, S. A. Corcelli, C. P. Lawrence, J. L. Skinner, and M. D. Fayer, Chem. Phys. Lett. 386, 295 (2004).
20. C. J. Fecko, J. D. Eaves, J. J. Loparo, A. Tokmakoff, and P. L. Geissler, Science 301, 1698 (2003).
21. J. B. Asbury, T. Steinel, C. Stromberg, S. A. Corcelli, C. P. Lawrence, J. L. Skinner, and M. D. Fayer, J. Phys. Chem. A 108, 1107 (2004).
22. J. Stenger, D. Madsen, P. Hamm, E. T. J. Nibbering, and T. Elsaesser, Phys. Rev. Lett. 87, 027401 (2001).
23. J. Stenger, D. Madsen, P. Hamm, E. T. J. Nibbering, and T. Elsaesser, J. Phys. Chem. A 106, 2341 (2002).
24. C. P. Lawrence and J. L. Skinner, Chem. Phys. Lett. 369, 472 (2003).
25. C. P. Lawrence and J. L. Skinner, J. Chem. Phys. 118, 264 (2003).
26. C. P. Lawrence and J. L. Skinner, J. Chem. Phys. 117, 5827 (2002).
27. C. P. Lawrence and J. L. Skinner, J. Chem. Phys. 117, 8847 (2002).
28. M. Diraison, Y. Guissani, J.-Cl. Leicknam, and S. Bratos, Chem. Phys. Lett. 258, 348 (1996).
29. D. W. Oxtoby, D. Levesque, and J.-J. Weis, J. Chem. Phys. 68, 5528 (1978).
30. R. Rey, K. B. Møller, and J. T. Hynes, J. Phys. Chem. A 106, 11993 (2002).
31. L. Ojamäe, K. Hermansson, and M. Probst, Chem. Phys. Lett. 191, 500 (1992).
32. L. Ojamäe, J. Tegenfeldt, J. Lindgren, and K. Hermansson, Chem. Phys. Lett. 195, 97 (1992).
33. K. B. Møller, R. Rey, and J. T. Hynes, J. Phys. Chem. A 108, 1275 (2004).
34. S. A. Corcelli, C. P. Lawrence, and J. L. Skinner, J. Chem. Phys. 120, 8107 (2004).
35. S. Ham, J.-H. Kim, H. Lee, and M. Cho, J. Chem. Phys. 118, 3491 (2003).
36. K. Kwac and M. Cho, J. Chem. Phys. 119, 2247 (2003).
37. K. Kwac and M. Cho, J. Chem. Phys. 119, 2256 (2003).
38. J. Choi, S. Ham, and M. Cho, J. Phys. Chem. B 107, 9132 (2003).
39. P. Bour and T. Keiderling, J. Chem. Phys. 119, 11253 (2003).
40. X. G. Chen, R. Schweitzer-Stenner, S. Krimm, N. G. Mirkin, and S. A. Asher, J. Am. Chem. Soc. 116, 11141 (1994).
41. M. J. Frisch, G. W. Trucks, H. B. Schlegel et al., GAUSSIAN 98, Gaussian Inc., Pittsburgh PA, 1998.
42. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
43. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
44. B. Miehlich, A. Savin, H. Stoll, and H. Preuss, Chem. Phys. Lett. 157, 200 (1989).
45. H. J. C. Berendsen, J. R. Grigera, and T. P. Straatsma, J. Phys. Chem. 91, 6269 (1987).
46. S. A. Corcelli, J. A. Kelley, J. C. Tully, and M. A. Johnson, J. Phys. Chem. A 106, 4872 (2002).
47. W. S. Benedict, N. Gailar, and E. K. Plyler, J. Chem. Phys. 24, 1139 (1956).
48. M. Falk and T. A. Ford, Can. J. Chem. 44, 1699 (1966).
49. 2 axis (toward the H atoms). In the SPC/E model of water there are three atomic centered charged sites: the H atoms have charges of 0.4238e, and the O atom has a charge of -0.8476e.
50. D. J. Adams and G. S. Dubey, J. Comput. Phys. 72, 156 (1987).
51. J. G. Saven and J. L. Skinner, J. Chem. Phys. 99, 4391 (1993).
52. S. Mukamel, Principles of Nonlinear Optical Spectroscopy (Oxford, New York, 1995).
53. S. Woutersen, U. Emmerichs, H.-K. Nienhuys, and H. J. Bakker, Phys. Rev. Lett. 81, 1106 (1998).
54. H.-K. Nienhuys, S. Woutersen, R. A. van Santen, and H. J. Bakker, J. Chem. Phys. 111, 1494 (1999).
55. G. M. Gale, G. Gallot, F. Hache, N. Lascoux, S. Bratos, and J.-Cl. Leicknam, Phys. Rev. Lett. 82, 1068 (1999).
56. G. M. Gale, G. Gallot, and N. Lascoux, Chem. Phys. Lett. 311, 123 (1999).
57. R. Laenen, C. Rauscher, and A. Laubereau, Phys. Rev. Lett. 80, 2622 (1998).
58. R. Laenen, C. Rauscher, and A. Laubereau, J. Phys. Chem. B 102, 9304 (1998).
59. J. C. Deàk, S. T. Rhea, L. K. Iwaki, and D. D. Dlott, J. Phys. Chem. A 104, 4866 (2000).
60. Z. Wang, Y. Pang, and D. Dlott, J. Chem. Phys. 120, 8345 (2004).
61. S. A. Corcelli, C. P. Lawrence, and J. L. Skinner (unpublished).
62. A. J. Lock and H. J. Bakker, J. Chem. Phys. 117, 1708 (2002).
63. B. R. Brooks, R. E. Bruccoleri, B. D. Olafson, D. J. States, S. Swaminathan, and M. Karplus, J. Lab. Clin. Med. 4, 187 (1983).
64. A. D. MacKerell, Jr., D. Bashford, M. Bellott et al., J. Phys. Chem. B 102, 3586 (1998).
65. H. Guo and M. Karplus, J. Phys. Chem. 96, 7273 (1992).
66. W. Han and S. Suhai, J. Phys. Chem. 100, 3942 (1996).
67. N. G. Mirkin and S. Krimm, J. Mol. Struct. 377, 219 (1996).
68. J. Kubelka and T. A. Keiderling, J. Phys. Chem. A 105, 10922 (2001).
69. H. Torii, T. Tatsumi, T. Kanazawa, and M. Tasumi, J. Phys. Chem. B 102, 309 (1998).
70. P. Hamm, M. Lim, and R. M. Hochstrasser, Phys. Rev. Lett. 81, 5326 (1998).
71. J. R. Schmidt (unpublished).
72. M. T. Zanni (private communication).
73. R. Kubo, Adv. Chem. Phys. 15, 101 (1969).
74. J. R. Schmidt, N. Sundlass, and J. L. Skinner, Chem. Phys. Lett. 378, 559 (2003).