Insights into the ultraviolet spectrum of liquid water from model calculations: The different roles of donor and acceptor hydrogen bonds in water pentamers

Journal of Chemical Physics

Volumn 137, Issue 18, 2012, Pages

  Cabral Do Couto, Paulo ^a   Chipman, Daniel M ^a  

^a UNIVERSITY OF NOTRE DAME   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BONDING ENVIRONMENT; ELECTRONIC STRUCTURE CALCULATIONS; EQUILIBRIUM GEOMETRIES; MOLECULAR SIMULATIONS; OSCILLATOR STRENGTHS; TEMPERATURE DEPENDENCE; TIME-DEPENDENT DENSITY FUNCTIONAL METHODS; ULTRA-VIOLET SPECTRUMS;

CONDENSATION; ELECTRONIC STRUCTURE; EXCITATION ENERGY; LIQUIDS; MOLECULAR ORBITALS; MOLECULES; OLIGOMERS; ULTRAVIOLET SPECTROSCOPY; WATER ABSORPTION;

HYDROGEN BONDS;

EID: 84876561382     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4764044     Document Type: Article

References (100)

1. P. W. Anderson, Science 177, 393 (1972). 10.1126/science.177.4047.393
2. G. R. Desiraju, Curr. Sci. 88, 374 (2005).
3. M. J. Elrod and R. J. Saykally, Chem. Rev. 94, 1975 (1994). 10.1021/cr00031a010
4. I. G. Kaplan, Intermolecular Interactions: Physical Picture, Computational Methods and Model Potentials (Wiley, 2006).
5. E. Arunan, G. R. Desiraju, R. A. Klein, J. Sadlej, S. Scheiner, I. Alkorta, D. C. Clary, R. H. Crabtree, J. J. Dannenberg, P. Hobza, H. G. Kjaergaard, A. C. Legon, B. Mennucci, and D. J. Nesbitt, Pure Appl. Chem. 83, 1637 (2011). 10.1351/PAC-REC-10-01-02
6. E. Arunan, G. R. Desiraju, R. A. Klein, J. Sadlej, S. Scheiner, I. Alkorta, D. C. Clary, R. H. Crabtree, J. J. Dannenberg, P. Hobza, H. G. Kjaergaard, A. C. Legon, B. Mennucci, and D. J. Nesbitt, Pure Appl. Chem. 83, 1619 (2011). 10.1351/PAC-REP-10-01-01
7. F. Weinhold and R. A. Klein, Mol. Phys. 110, 565 (2012). 10.1080/00268976.2012.661478
8. D. Hankins, J. W. Moskowitz, and F. H. Stillinger, J. Chem. Phys. 53, 4544 (1970). 10.1063/1.1673986
9. S. S. Xantheas, Chem. Phys. 258, 225 (2000). 10.1016/S0301-0104(00)00189- 0
10. D. Eisenberg and W. Kauzmann, The Structure and Properties of Water (Clarendon, Oxford, 1969).
11. 2O: A Biography of Water (Orion Books, London, 2000).
12. G. Malenkov, J. Phys.: Condens. Matter 21, 283101 (2009). 10.1088/0953-8984/21/28/283101
13. A. K. Soper, Pure Appl. Chem. 82, 1855 (2010). 10.1351/PAC-CON-09-12-16
14. V. Petkov, Y. Ren, and M. Suchomel, J. Phys.: Condens. Matter 24, 155102 (2012). 10.1088/0953-8984/24/15/155102
15. R. A. Nicodemus, S. A. Corcelli, J. L. Skinner, and A. Tokmakoff, J. Phys. Chem. B 115, 5604 (2011). 10.1021/jp111434u
16. F. H. Stillinger, Science 209, 451 (1980). 10.1126/science.209.4455.451
17. B. Guillot, J. Mol. Liq. 101, 219 (2002). 10.1016/S0167-7322(02)00094-6
18. P. Ball, Nature (London) 452, 291 (2008). 10.1038/452291a
19. A. Bernas, C. Ferradini, and J.-P. Jay-Gerin, Chem. Phys. 222, 151 (1997). 10.1016/S0301-0104(97)00213-9
20. A. Bernas, C. Ferradini, and J.-P. Jay-Gerin, J. Photochem. Photobiol., A 117, 171 (1998). 10.1016/S1010-6030(98)00349-9
21. J. V. Coe, Int. Rev. Phys. Chem. 20, 33 (2001). 10.1080/01442350010008589
22. V. Garbuio, M. Cascella, and O. Pulci, J. Phys.: Condens. Matter 21, 033101 (2009). 10.1088/0953-8984/21/3/033101
23. T. I. Quickenden and J. A. Irvin, J. Chem. Phys. 72, 4416 (1980). 10.1063/1.439733
24. H. Hayashi, N. Watanabe, Y. Udagawa, and C.-C. Kao, Proc. Natl. Acad. Sci. U.S.A. 97, 6264 (2000). 10.1073/pnas.110572097
25. C. G. Elles, C. A. Rivera, Y. Zhang, P. A. Pieniazek, and S. E. Bradforth, J. Chem. Phys. 130, 084501 (2009). 10.1063/1.3078336
26. T. W. Marin, K. Takahashi, and D. M. Bartels, J. Chem. Phys. 125, 104314 (2006). 10.1063/1.2338521
27. A. Ikehata, N. Higashi, and Y. Ozaki, J. Chem. Phys. 129, 234510 (2008). 10.1063/1.3039080
28. R. Mota, R. Parafita, A. Giuliani, M.-J. Hubin-Franskin, J. M. C. Lourenço, G. Garcia, S. V. Hoffmann, N. J. Mason, P. A. Ribeiro, M. Raposo, and P. Limão-Vieira, Chem. Phys. Lett. 416, 152 (2005). 10.1016/j.cplett.2005.09.073
29. K. Kobayashi, J. Phys. Chem. 87, 4317 (1983). 10.1021/j100244a065
30. S. Klein, E. Kochanski, A. Strich, and A. J. Sadlej, Theor. Chim. Acta. 94, 75 (1996). 10.1007/s002140050165
31. N. Vaval and S. Pal, Chem. Phys. Lett. 300, 125 (1999). 10.1016/S0009-2614(98)01331-1
32. P. Han and D. M. Bartels, J. Phys. Chem. 94, 5824 (1990). 10.1021/j100378a041
33. M. Chergui and N. Schwentner, Chem. Phys. Lett. 219, 237 (1994). 10.1016/0009-2614(94)87051-9
34. P. H. Hahn, W. G. Schmidt, K. Seino, M. Preuss, F. Bechstedt, and J. Bernholc, Phys. Rev. Lett. 94, 037404 (2005). 10.1103/PhysRevLett.94.037404
35. V. Garbuio, M. Cascella, L. Reining, R. Del Sole, and O. Pulci, Phys. Rev. Lett. 97, 137402 (2006). 10.1103/PhysRevLett.97.137402
36. F. Williams, S. P. Varma, and S. Hillenius, J. Chem. Phys. 64, 1549 (1976). 10.1063/1.432377
37. A. K. Soper, Chem. Phys. 258, 121 (2000). 10.1016/S0301-0104(00)00179-8
38. A. Osted, J. Kongsted, K. V. Mikkelsen, P.-O. Åstrand, and O. Christiansen, J. Chem. Phys. 124, 124503 (2006). 10.1063/1.2176615
39. G. Brancato, N. Rega, and V. Barone, Phys. Rev. Lett. 100, 107401 (2008). 10.1103/PhysRevLett.100.107401
40. A. Hermann, W. G. Schmidt, and P. Schwerdtfeger, Phys. Rev. Lett. 100, 207403 (2008). 10.1103/PhysRevLett.100.207403
41. R. A. Mata, B. J. C. Cabral, C. Millot, K. Coutinho, and S. Canuto, J. Chem. Phys. 130, 014505 (2009). 10.1063/1.3054184
42. L. Bernasconi, J. Chem. Phys. 132, 184513 (2010). 10.1063/1.3414351
43. M. Aschi, M. D'Abramo, C. D. Teodoro, A. D. Nola, and A. Amadei, ChemPhysChem 6, 53 (2005). 10.1002/cphc.200400265
44. M. D'Abramo, A. di Nola, M. Aschi, and A. Amadei, J. Chem. Phys. 128, 021103 (2008). 10.1063/1.2826325
45. J. N. Harvey, J. O. Jung, and R. B. Gerber, J. Chem. Phys. 109, 8747 (1998). 10.1063/1.477542
46. L. Valenzano, M. C. van Hemert, and G.-J. Kroes, J. Chem. Phys. 123, 034303 (2005). 10.1063/1.1961614
47. G. Avila, G.-J. Kroes, and M. C. van Hemert, J. Chem. Phys. 128, 144313 (2008). 10.1063/1.2868775
48. H. Tachikawa, A. Yabushita, and M. Kawasaki, Phys. Chem. Chem. Phys. 13, 20745 (2011). 10.1039/c1cp20649d
49. P. C. do Couto and D. M. Chipman, J. Chem. Phys. 132, 244307 (2010). 10.1063/1.3453248
50. O. Christiansen, T. M. Nymand, and K. V. Mikkelsen, J. Chem. Phys. 113, 8101 (2000). 10.1063/1.1316035
51. O. Svoboda, M. Ončák, and P. Slavíček, J. Chem. Phys. 135, 154301 (2011). 10.1063/1.3649942
52. Y. Miller, E. Fredj, J. N. Harvey, and R. B. Gerber, J. Phys. Chem. A 108, 4405 (2004). 10.1021/jp030678b
53. J. R. H. Xie, J. Zhao, T. Kar, and R. Ludwig, J. Comput. Theor. Nanosci. 4, 453 (2007). 10.1166/jctn.2007.006
54. R. A. Mata, H. Stoll, and B. J. C. Cabral, J. Chem. Theory Comput. 5, 1829 (2009). 10.1021/ct9001653
55. N. Galamba and B. J. C. Cabral, J. Am. Chem. Soc. 130, 17955 (2008). 10.1021/ja807111y
56. M. Abu-Samha and K. J. Borve, J. Chem. Phys. 128, 154710 (2008). 10.1063/1.2904877
57. Y. Tawada, T. Tsuneda, S. Yanagisawa, T. Yanai, and K. Hirao, J. Chem. Phys. 120, 8425 (2004). 10.1063/1.1688752
58. O. A. Vydrov, J. Heyd, A. V. Krukau, and G. E. Scuseria, J. Chem. Phys. 125, 074106 (2006). 10.1063/1.2244560
59. M. A. Rohrdanz, K. M. Martins, and J. M. Herbert, J. Chem. Phys. 130, 054112 (2009). 10.1063/1.3073302
60. D. Jacquemin, E. A. Perpète, G. Scalmani, M. J. Frisch, R. Kobayashi, and C. Adamo, J. Chem. Phys. 126, 144105 (2007). 10.1063/1.2715573
61. M. E. Casida, J. Mol. Struct.: (THEOCHEM) 914, 3 (2009). 10.1016/j.theochem.2009.08.018
62. T. Körzdörfer, J. S. Sears, C. Sutton, and J.-L. Brédas, J. Chem. Phys. 135, 204107 (2011). 10.1063/1.3663856
63. G. S. Tschumper, M. L. Leininger, B. C. Hoffman, E. F. Valeev, H. F. Schaefer III, and M. Quack, J. Chem. Phys. 116, 690 (2002). 10.1063/1.1408302
64. D. M. Chipman, J. Chem. Phys. 122, 044111 (2005). 10.1063/1.1830438
65. S. G. Estácio, H. F. Martiniano, P. C. do Couto, and B. J. C. Cabral, Electronic properties of hydrogen bond networks: Implications for solvent effects in polar liquids., in Solvation Effects on Molecules and Biomolecules (Springer, 2008), pp. 115-133.
66. S. Hirata, M. Nooijen, and R. J. Bartlett, Chem. Phys. Lett. 326, 255 (2000). 10.1016/S0009-2614(00)00772-7
67. T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989). 10.1063/1.456153
68. A. K. Wilson, T. van Mourik, and T. H. Dunning, Jr., J. Mol. Struct.: (THEOCHEM) 388, 339 (1996). 10.1016/S0166-1280(96)80048-0
69. R. A. Kendall, T. H. Dunning, Jr., and R. J. Harrison, J. Chem. Phys. 96, 6796 (1992). 10.1063/1.462569
70. A. D. McNaught and A. Wilkinson, IUPAC: Compendium of Chemical Terminology, 2nd ed. (Blackwell Scientific, Oxford, 1997) (XML on-line corrected version available at http://goldbook.iupac.org).
71. S. Hirata and M. Head-Gordon, Chem. Phys. Lett. 314, 291 (1999). 10.1016/S0009-2614(99)01149-5
72. J.-W. Song, T. Hirosawa, T. Tsuneda, and K. Hirao, J. Chem. Phys. 126, 154105 (2007). 10.1063/1.2721532
73. W. J. Hehre, R. Ditchfield, and J. A. Pople, J. Chem. Phys. 56, 2257 (1972). 10.1063/1.1677527
74. P. C. Hariharan and J. A. Pople, Theor. Chim. Acta 28, 213 (1973). 10.1007/BF00533485
75. T. Clark, J. Chandrasekhar, G. W. Spitznagel, and P. V. R. Schleyer, J. Comput. Chem. 4, 294 (1983). 10.1002/jcc.540040303
76. D. M. Chipman, J. Chem. Phys. 124, 044305 (2006). 10.1063/1.2162542
77. D. M. Chipman, J. Chem. Phys. 127, 194309 (2007). 10.1063/1.2804868
78. E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, D. Wang, E. Apra, T. L. Windus, J. Hammond, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, Q. Wu, T. V. Voorhis, A. A. Auer, M. Nooijen, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. van Lenthe, A. Wong, and Z. Zhang, NWChem: A Computational Chemistry Package for Parallel Computers, version 5.1., Pacific Northwest National Laboratory, Richland, WA, 2007.
79. Y. Shao, L. F. Molnar, Y. Jung, J. Kussmann, C. Ochsenfeld, S. T. Brown, A. T. B. Gilbert, L. V. Slipchenko, S. V. Levchenko, D. P. ONeill, R. A. DiStasio, Jr., R. C. Lochan, T. Wang, G. J. Beran, N. A. Besley, J. M. Herbert, C. Y. Lin, T. V. Voorhis, S. H. Chien, A. Sodt, R. P. Steele, V. A. Rassolov, P. E. Maslen, P. P. Korambath, R. D. Adamson, B. Austin, J. Baker, E. F. C. Byrd, H. Dachsel, R. J. Doerksen, A. Dreuw, B. D. Dunietz, A. D. Dutoi, T. R. Furlani, S. R. Gwaltney, A. Heyden, S. Hirata, C.-P. Hsu, G. Kedziora, R. Z. Khalliulin, P. Klunzinger, A. M. Lee, M. S. Lee, W. Liang, I. Lotan, N. Nair, B. Peters, E. I. Proynov, P. A. Pieniazek, Y. M. Rhee, J. Ritchie, E. Rosta, C. D. Sherrill, A. C. Simmonett, J. E. Subotnik, H. L. Woodcock III, W. Zhang, A. T. Bell, A. K. Chakraborty, D. M. Chipman, F. J. Keil, A. Warshel, W. J. Hehre, H. F. Schaefer III, J. Kong, A. I. Krylov, P. M. W. Gill, and M. Head-Gordon, Phys. Chem. Chem. Phys. 8, 3172 (2006). 10.1039/b517914a
80. P. M. W. Gill, B. G. Johnson, and J. A. Pople, Chem. Phys. Lett. 209, 506 (1993). 10.1016/0009-2614(93)80125-9
81. S. Portmann and H. P. Lüthi, Chimia 54, 766 (2000).
82. T. Helgaker, P. Jorgensen, and J. Olsen, Calibration of the electronic-structure methods., in Molecular Electronic-Structure Theory (Wiley, 2000), pp. 817-883.
83. K. L. Bak, P. Jörgensen, J. Olsen, T. Helgaker, and W. Klopper, J. Chem. Phys. 112, 9229 (2000). 10.1063/1.481544
84. E. Papajak and D. G. Truhlar, J. Chem. Theory Comput. 7, 10 (2011). 10.1021/ct1005533
85. F. Ramírez, C. Z. Hadad, D. Guerra, J. David, and A. Restrepo, Chem. Phys. Lett. 507, 229 (2011). 10.1016/j.cplett.2011.03.084
86. A. Nilsson, H. Ogasawara, M. Cavallieri, D. Nordlund, M. Nyberg, P. Wernet, and L. G. M. Petterson, J. Chem. Phys. 122, 154505 (2005). 10.1063/1.1879752
87. W. Chen and M. S. Gordon, J. Phys. Chem. 100, 14316 (1996). 10.1021/jp960694r
88. E. D. Glendening, J. Phys. Chem. A 109, 11936 (2005). 10.1021/jp058209s
89. A. K. Soper, J. Phys.: Condens. Matter 19, 335206 (2007). 10.1088/0953-8984/19/33/335206
90. B. Winter, R. Weber, W. Widdra, M. Dittmar, M. Faubel, and I. V. Hertel, J. Phys. Chem. A 108, 2625 (2004). 10.1021/jp030263q
91. D. Nordlund, M. Odelius, H. Bluhm, H. Ogasawara, L. G. M. Pettersson, and A. Nilsson, Chem. Phys. Lett. 460, 86 (2008). 10.1016/j.cplett.2008.04.096
92. P. Hunt, M. Sprik, and R. Vuilleumier, Chem. Phys. Lett. 376, 68 (2003). 10.1016/S0009-2614(03)00954-0
93. P. C. do Couto, S. G. Estácio, and B. J. C. Cabral, J. Chem. Phys. 123, 054510 (2005). 10.1063/1.1979487
94. D. Prendergast, J. C. Grossman, and G. Galli, J. Chem. Phys. 123, 014501 (2005). 10.1063/1.1940612
95. J. H. Guo, Y. Luo, A. Augustsson, J.-E. Rubensson, C. Såthe, H. Ågren, H. Siegbahn, and J. Nordgren, Phys. Rev. Lett. 89, 137402 (2002). 10.1103/PhysRevLett.89.137402
96. S. Kashtanov, A. Augustsson, Y. Luo, J.-H. Guo, C. Såthe, J.-E. Rubensson, H. Siegbahn, J. Nordgren, and H. Ågren, Phys. Rev. B 69, 024201 (2004). 10.1103/PhysRevB.69.024201
97. K. Wittel and S. P. McGlynn, Chem. Rev. 77, 745 (1977). 10.1021/cr60309a004
98. G. C. Pimentel, J. Am. Chem. Soc. 79, 3323 (1957). 10.1021/ja01570a007
99. M. Matsumoto, A. Baba, and I. Ohmine, J. Chem. Phys. 127, 134504 (2007). 10.1063/1.2772627
100. P. H.-L. Sit, C. Bellin, B. Barbiellini, D. Testemale, J.-L. Hazemann, T. Buslaps, N. Marzari, and A. Shukla, Phys. Rev. B 76, 245413 (2007). 10.1103/PhysRevB.76.245413