Collective solvent coordinates for the infrared spectrum of HOD in D 2O based on an ab initio electrostatic map

Journal of Physical Chemistry A

Volumn 109, Issue 1, 2005, Pages 64-82

  Hayashi, Tomoyuki ^a   Jansen, Thomas La Cour ^a   Zhuang, Wei ^a   Mukamel, Shaul ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL POTENTIAL EQUALIZATION (CPE); LIOUVILLE EQUATIONS; PROJECTION MATRIX; VIBRATIONAL FREQUENCIES;

ELECTRIC FIELDS; ELECTROSTATICS; ENERGY TRANSFER; HAMILTONIANS; INFRARED SPECTROSCOPY; PARAMETER ESTIMATION; TENSORS; X RAY SCATTERING;

DEUTERIUM COMPOUNDS;

DEUTERIUM; HYDROGEN; OXYGEN; SOLVENT; WATER;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; CONFORMATION; ELECTRICITY; ELECTRON; INFRARED SPECTROPHOTOMETRY; STATIC ELECTRICITY; VIBRATION;

COMPUTER SIMULATION; DEUTERIUM; ELECTRONS; ELECTROSTATICS; HYDROGEN; MODELS, MOLECULAR; MOLECULAR CONFORMATION; OXYGEN; SOLVENTS; SPECTROPHOTOMETRY, INFRARED; STATIC ELECTRICITY; VIBRATION; WATER;

EID: 12344281408     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp046685x     Document Type: Article

References (108)

1. Ball, P. Life's Matrix: A Biography of Water, Farrar, Straus, and Giroux: New York, 1999.
2. Franks, F., Ed. Water: A Comprehensive Treatise; Plenum: New Yort, 1972.
3. Eisenberg, D.; Kauzmann, W. The Structure and Properties of Water, Oxford University Press: New York, 1969.
4. Horne, R. A., Ed. Water and Aqueous Solutions: Structure, Thermodynamics, and Transport Processes; Wiley: New York, 1972.
5. Schuster, P., Zundel, G., Sandorfy, C., Eds. The Hydrogen Bond: Recent Developments in Theory and Experiments; North-Holland: Amsterdam, 1976; Vol. 1-3.
6. Wernet, P.; Nordlund, D.; Bergmann, U.; Cavalleri, M.; Odelius, M.; Ogasawara, H.; Naslund, L. A.; Hirsch, T. K.; Ojamae, L.; Glatzel, P.; Pettersson, L. G. M.; Nilsson, A. Science 2004, 304, 995-999.
7. 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, 1107-1119.
8. Wang, Z. H.; Pakoulev, A.; Pang, Y.; Dlott, D. D. Chem. Phys. Lett. 2003, 378, 281-288.
9. Laenen, R.; Simeonidis, K.; Laubereau, A. J. Phys. Chem. B 2002, 106, 408.
10. Stenger, J.; Madsen, D.; Hamm, P.; Nibbering, E. T. J.; Elsaesser, T. Phys. Rev. Lett. 2001, 87, 027401.
11. Stenger, J.; Madsen, D.; Hamm, P.; Nibbering, E. T. J.; Elsaesser, T. J Phys. Chem. A 2002, 106, 2341-2350.
12. Yeremenko, S.; Pshenichnikov, M. S.; Wiersma, D. A. Chem. Phys. Lett. 2003, 369, 107.
13. Fecko, C. J.; Eaves, J. D.; Loparo, J. J.; Tokmakoff, A.; Geissler, P. L. Science 2003, 301, 1698-1702.
14. Woutersen, S.; Bakker, H. J. Phys. Rev. Lett. 1999, 83, 2077.
15. Laenen, R.; Rauscher, C.; Laubereau, A. Phys. Rev. Lett. 1998, 80, 2622.
16. Laenen, R.; Rauscher, C.; Laubereau, A. J. Phys. Chem. B 1998, 102, 9304.
17. Woutersen, S.; Emmerichs, U.; Bakker, H. J. Science 1997, 278, 658-660.
18. Lawrence, C. P.; Skinner, J. L. Chem. Phys. Lett. 2003, 369, 472-477.
19. Lawrence, C. P.; Skinner, J. L. J. Chem. Phys. 2003, 118, 264.
20. Rey, R.; Møller, K. B.; Hynes, J. T. J. Phys. Chem. A 2002, 106, 11993.
21. Rey, R.; Møller, K. B.; Hynes, J. T. Chem. Rev. 2004, 104, 1915.
22. Deak, J. C.; Rhea, S. T.; Iwaki, L. K.; Dlott, D. D. J. Phys. Chem. A 2000, 104, 4866-4875.
23. Soper, A. K. Chem. Phys. 2000, 258, 121-137.
24. Soper, A. K.; Bruni, F.; Ricci, M. A. J. Chem. Phys. 1997, 106, 247-254.
25. Fung, B.; Mcgaughy, T. J. Chem. Phys. 1976, 65, 2970.
26. Isaacs, E. D.; Shukla, A.; Platzman, P. M.; Hamann, D. R.; Barbiellini, B.; Tulk, C. A. Phys. Rev. Lett. 1999, 82, 600.
27. Luzar, A.; Chandler, D. Nature 1996, 379, 55.
28. Dellago, C.; Naor, M. M.; Hummer, G. Phys. Rev. Lett. 2003, 90, 105902.
29. Chandler, D. Nature 2002, 417, 491-491.
30. Geissler, P. L.; Dellago, C.; Chandler, D.; Hutter, J.; Parrinello, M. Science 2001, 291, 2121-2124.
31. Asbury, J. B.; Steinel, T.; Stromberg, C.; Gaffney, K. J.; Piletic, I. R.; Goun, A.; Fayer, M. D. Chem. Phys. Lett. 2003, 374, 362-371.
32. Bredenbeck, J.; Hamm, P. J. Chem. Phys. 2003, 119, 1569-1578.
33. Khalil, M.; Demirdoven, N.; Tokmakoff, A. J. Phys. Chem. A 2003, 107, 5258-5279.
34. Krummel, A. T.; Mukherjee, P.; Zanni, M. T. J. Phys. Chem. B 2003, 107, 9165-9169.
35. Woutersen, S.; Pfister, R.; Hamm, P.; Mu, Y.; Kosov, D. S.; Stock, G. J. Chem. Phys. 2002, 117, 6833.
36. Golonzka, O.; Khalil, M.; Demirdoven, N.; Tokmakoff, A. Phys. Rev. Lett. 2001, 86, 2154-2157.
37. Thompson, D. E.; Merchant, K. A.; Fayer, M. D. J. Chem. Phys. 2001, 115, 317-330.
38. Woutersen, S.; Hamm, P. J. Chem. Phys. 2001, 115, 7737.
39. Woutersen, S.; Hamm, P. J. Chem. Phys. 2001, 114, 2727.
40. Zanni, M. T.; Asplund, M. C.; Hochstrasser, R. M. J. Chem. Phys. 2001, 114, 4579-4590.
41. Piryatinski, A.; Tretiak, S.; Chernyak, V.; Mukamel, S. J. Raman Spec. 2000, 31, 125-135.
42. Merchant, K. A.; Noid, W. G.; Akiyama, R.; Rnkelstein, I. J.; Goun, A.; McClain, B. L.; Loring, R. P.; Fayer, M. D. J. Am. Chem. Soc. 2003, 125, 13804.
43. Møller, K. B.; Rey, R.; Hynes, J. T. J. Phys. Chem. A 2004, 108, 1275.
44. Corcelli, S. A.; Lawrence, C. P.; Skinner, J. L. J. Chem. Phys. 2004, 120, 8107.
45. Romero, A. H.; Silvestrelli, P. L.; Parrinello, M. J. Chem. Phys. 2001, 115, 115.
46. Woutersen, S.; Bakker, H. J. Nature 1999, 402, 507.
47. Allen, M. P.; Tildesley, D. J. Computer Simulation of Liquids; Oxford University Press: Oxford, 1987.
48. Brooks, B. R.; Bruccoleri, R. E.; Olafson, B. D.; States, D. J.; Swaminathan, S.; Karplus, M. J. Comput. Chem. 1983, 4, 187-217.
49. Scott, W. R. P.; Hunenberger, P. H.; Tironi, I. G.; Mark, A. E.; Billeter, S. R.; Fennen, J.; Torda, A. E.; Huber, T.; Kruger, P.; van Gunsteren, W. F. J. Phys. Chem. A 1999, 103, 3596-3607.
50. Jorgensen, W. L.; Maxwell, D. S.; TiradoRives, J. J. Am. Chem. Soc. 1996, 118, 11225-11236.
51. Maaren, P. J. v.; Spoel, D. v. d. J. Phys. Chem. B 2001, 105, 2618.
52. Lamoureux, G.; MacKerell, A. D.; Roux, B. J. Chem. Phys. 2003, 119, 5185-5197.
53. Yu, H.; Hansson, T.; Gunsteren, W. F. v. J. Chem. Phys. 2003, 118, 221.
54. Saint-Martin, H.; Hernández-Cobos, J.; Bernal-Uruchurtu, M. I.; Ortega-Blake, I.; Berendsen, H. J. C. J. Chem. Phys. 2000, 113, 10899.
55. Banks, J. L.; Kaminski, G. A.; Zhou, R.; Mainz, D. T.; Berne, B. J.; Friesner, R. J. Chem. Phys. 1999, 110, 741.
56. Stern, H. A.; Kaminski, G. A.; Banks, J. L.; Zhou, R.; Berne, B. J.; Friesner, R. J. Phys. Chem. B 1999, 103, 4730.
57. Chelli, R.; Procacci, P. J. Chem. Phys. 2002, 117, 9175.
58. York, D. M.; Yang, W. J. Chem. Phys. 1996, 104, 159.
59. Burnham, C. J.; Xantheas, S. S. J. Chem. Phys. 2002, 116, 1500.
60. Xantheas, S. S.; Burnham, C. J.; Harrison, R. J. J. Chem. Phys. 2002, 116, 1493.
61. Burnham, C. J.; Xantheas, S. S. J. Chem. Phys. 2002, 116, 1479.
62. Burnham, C. J.; Xantheas, S. S. J. Chem. Phys. 2002, 116, 5115.
63. Cho, M.; Fleming, G. R. J. Chem. Phys. 1994, 100, 6672.
64. Jensen, F. Introduction to Computational Chemistry; Wiley & Sons: Chicester, UK, 1999.
65. Gerber, R. B.; Brauer, B.; Gregurick, S. K.; Chaban, G. M. PhysChemComm 2002, 142-150.
66. Gerber, R. B.; Chaban, G. M.; Gregurick, S. K.; Brauer, B. Biopolymers 2003, 68, 370-382.
67. Lawrence, C. P.; Skinner, J. L. J. Chem. Phys. 2002, 117, 5827.
68. Polyansky, O. L.; Jensen, P.; Tennyson, J. J. Chem. Phys. 1996, 105, 6490.
69. Lawrence, C. P.; Skinner, J. L. J. Chem. Phys. 2002, 117, 8847.
70. Oxtoby, D. W.; Levesque, D.; Weis, J.-J. J. Chem. Phys. 1978, 68, 5528.
71. Oxtoby, D. W. J. Chem. Phys. 1979, 70, 2605.
72. Oxtoby, D. W. Adv. Chem. Phys. 1979, 40, 1-48.
73. Frankland, S. J. V.; Maroncelli, M. J. Chem. Phys. 1999, 110, 1687-1710.
74. Rey, R.; Hynes, J. T. J. Chem. Phys. 1998, 108, 142.
75. Jorgensen, W. L.; Chandrasekhar, J.; Madura, J. D.; Impey, R. W.; Klein, M. L. J. Chem. Phys. 1983, 79, 926.
76. Hayashi, T.; Hamaguchi, H. Chem. Phys. Lett. 2000, 326, 115-122.
77. Kwac, K.; Cho, M. H. J. Chem. Phys. 2003, 119, 2247-2255.
78. Kwac, K.; Cho, M. H. J. Chem. Phys. 2003, 119, 2256-2263.
79. Ham, S.; Kim, J. H.; Lee, H.; Cho, M. H. J. Chem. Phys. 2003, 118, 3491-3498.
80. Park, E. S.; Boxer, S. G. J. Phys. Chem. B 2002, 106, 5800.
81. Suydam, I. T.; Boxer, S. G. Biochem. 2003, 42, 12050.
82. Frisch, M. J., et al. Gaussian 03, Revision B.05; Gaussian, Inc: Pittsburgh, PA, 2003.
83. Kubo, R. In Fluctuation, Relaxation and Resonance in Magnetic Systems; ter Haar, D., Ed.; Oliver & Boyd: Edinbourgh, 1962; p 23.
84. Kubo, R. In Stochastic Processes in Chemical Physics; Shuler, K. E., Ed., John Wiley and Sons: New York, 1969; Vol. XV of Adv. Chem. Phys.; p 101.
85. Kubo, R. J. Math. Phys. 1963, 4, 174.
86. Jansen, T. I. C.; Zhuang, W.; Mukamel, S. J. Chem. Phys. 2004, 121, 10577.
87. Pauling, L. J. Am. Chem. Soc. 1935, 57, 2680.
88. Ghanty, T.; Staroverov, V.; Davidson, E. J. Am. Chem. Soc. 2000, 122, 115.
89. Hellemans, A. Science 1999, 283, 5402.
90. Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P. J. Phys. Chem. 1987, 91, 6269.
91. Berendsen, H. J. C.; Postma, J. P. M.; Gunsteren, W. F. v.; DiNola, A.; Haak, J. R. J. Chem. Phys. 1984, 81, 3684.
92. Berendsen, H. J. C.; van der Spoel, D.; van Drunen, R. Comput. Phys. Commun. 1995, 91, 43.
93. van Gunsteren, W. F.; Berendsen, H. J. C. Mol. Phys. 1977, 34, 1311-1327.
94. Essmann, U.; Perera, L.; Berkowitz, M. L.; Darden, T.; Lee, H.; Pedersen, L. G. J. Chem. Phys. 1995, 103, 8577-8593.
95. Mukamel, S. Principles of Nonlinear Optical Spectroscopy, Oxford University Press: New York, 1995.
96. Hayashi, T.; Mukamel, S. J. Phys. Chem. A 2003, 107, 9113-9131.
97. Lehoucq, R. B.; Sorensen, D. C.; Yang, C. ARPACK Users Guide: Solution of Large Scale Eigenvalue Problems with Implicitly Restarted Arnoldi Methods; Society for Industrial and Applied Mathematics: Philadelphia, 1998.
98. Hayashi, T.; Mukamel, S. Bull. Korean Chem. Soc. 2003, 24, 1097-1101.
99. Benedicht, W. S.; Gailar, N.; Plyler, E. K. J. Chem. Phys. 1956, 24, 1139.
100. Mukamel, S. Phys. Rev. A 1983, 28, 3480.
101. Mukamel, S.; Abramavicius, D. Chem. Rev. 2004, 104, 2073.
102. Chernyak, V.; Mukamel, S. J. Chem. Phys. 2001, 114, 10430.
103. Barsegov, V.; Chernyak, V.; Mukamel, S. Isr. J. Chem. 2002, 42, 143.
104. Fogarasi, G.; Pulay, P. Annu. Rev. Phys. Chem. 1984, 35, 191-213.
105. Pulay, P. Mol. Phys. 1969, 17, 197.
106. Pulay, P. Mol. Phys. 1970, 18, 473.
107. Obara, S.; Saika, A. J. Chem. Phys. 1988, 89, 1540-1559.
108. Gill, P. M. W.; Pople, J. A. Int. J. Quantum Chem. 1991, 40, 753-772.