Proton Dynamics in Hydrogen-bonded Crystals

Hydrogen-Transfer Reactions

Volumn 1, Issue , 2007, Pages 273-299

  Vener, Mikhail V ^a  

^a MENDELEEV UNIVERSITY OF CHEMICAL TECHNOLOGY OF RUSSIA   (Russian Federation)

Author keywords

Condensed phases; DFT calculations; Hydrogen bonded crystals; Hydrogen transfer reactions; Model 2D Hamiltonian; Periodic boundary conditions; Proton dynamics

Indexed keywords

EID: 34447336263     PISSN: None     EISSN: None     Source Type: Book    
DOI: 10.1002/9783527611546.ch9     Document Type: Chapter

References (125)

1. T. Steiner, Angew. Chem. Int. Ed. 2002, 41, 48.
2. L. M. Epstein, E. S. Shubina, Coord. Chem. Rev. 2002, 231, 165.
3. G. A. Jeffrey, An introduction to Hydrogen Bonding, Oxford University Press, Oxford, 1997.
4. The Hydrogen Bond. Recent Developments in Theory and Experiment, Vol. 1, P. Schuster, G. Zundel, C Sandorfy (Eds.), North-Holland, Amsterdam, 1976.
5. Chem. Phys. 1995, 170(3), Special Issue: Tunneling in Chemical Reactions, V. A. Benderskii, V. I. Goldanskii, J. Jortner (Eds.).
6. Theoretical Treatments of Hydrogen Bonding, D. Hadzi (Ed.), Willey, Chichester, 1997.
7. M. V. Basilevsky, M. V. Vener, Usp. Khim. 2003, 72, 3 (in Russian);
8. M. V. Basilevsky, M. V. Vener, Russ. Chem. Rev. 2003, 72, 1 (Engl. Transl.).
9. S. Scheiner, Hydrogen Bonding. A Theoretical Perspective, Oxford University Press, Oxford, 1997.
10. B. I. Stepanov, Zh. Fiz. Khim. 1946, 20, 907 (in Russian).
11. B. I. Stepanov, Nature 1946, 157, 808.
12. N. D. Sokolov, V.A. Savel'ev, Chem. Phys. 1977, 22, 383.
13. T. Carrington, W. H. Miller, J. Chem. Phys. 1986, 84, 4364.
14. N. Sato, S. Iwata, J. Chem. Phys. 1988, 89, 2932.
15. R. Meyer, R. R. Ernst, J. Chem. Phys. 1990, 93, 5518.
16. H. Sekiya, Y. Nagashima, Y. Nishimura, J. Chem. Phys. 1990, 92, 5761.
17. J. L. Herek, S. Pedersen, L. Banares, A. H. Zewail, J. Chem. Phys. 1992, 97, 9046.
18. Z. Bazic, J. C. Light, Annu. Rev. Phys. Chem. 1989, 40, 469.
19. J. M. Bowman, B. Gazdy, J. Chem. Phys. 1991, 94, 454.
20. M. H. Beck, A. Jäckle, G. A. Worth, H.-D. Meyer, Phys. Rep. 2000, 324, 1.
21. M. V. Vener, N. D. Sokolov, Chem. Phys. Lett. 1997, 264, 429.
22. B. W. Shore, J. Chem. Phys. 1973, 59, 6450.
23. B. R. Johnson, J. Chem. Phys. 1977, 67, 4086.
24. Y. Bouteiler, Chem. Phys. Lett. 1992, 198, 491.
25. L. Ojamae, I. Shavitt, S. J. Singer, Int. J. Quantum Chem., Quantum Chem. Symp. 1995, 29, 657.
26. J. Stare, J. Mavri, Comput. Phys. Commun. 2002, 143, 222.
27. M. V. Vener, S. Scheiner, J. Phys. Chem. 1995, 99, 642.
28. J. E. Del Bene, M. J. T. Jordan, J. Mol. Struct. Theochem. 2001, 573, 11.
29. N. D. Sokolov, M. V. Vener, and V. A. Savel'ev, J. Mol. Struct. 1988, 177, 93.
30. I. Olovson, P. G. Jonsson, in The Hydrogen Bond. Recent Developments in Theory and Experiment, P. Schuster, G. Zundel, C Sandorfy (Eds.), North-Holland, Amsterdam, 1976, Vol. 2, p. 426
31. J. Howard, J. Tomkinson, J. Eckert, J. A. Goldstone, A. D. Taylor, J. Chem. Phys. 1983, 78, 3150.
32. M. Ichikawa, Acta Crystallogr. Sect. B. 1978, 34, 2074.
33. A. Novak, Struct. Bond. 1974, 18, 177.
34. N. D. Sokolov, M. V. Vener, V. A. Savel'ev, J. Mol. Struct. 1990, 222, 365 and references therein.
35. E. Grech, Z. Malarski, L. Sobczyk, Chem. Phys. Lett. 1986, 128, 255.
36. V. P. Sakun, M. V. Vener, N. D. Sokolov, J. Chem. Phys. 1996, 105, 379.
37. M. M. Kreevoy, S. Marimanikkuppam, V. G. Young, J. Baran, M. Szafran, A. J. Schultz, F. Trouw, Ber. Bunsenges. Phys. Chem. 1998, 102, 370.
38. Z. Smedarchina, A. Fernández-Ramos, W. Siebrand, J. Chem. Phys. 2005, 122, 134-309.
39. R. P. Bell, The Tunnel Effect in Chemistry, Chapman & Hall, London, 1980.
40. S. L. Baughcum, R. W. Duerst, W. F. Rowe, Z. Smith, E. B. Wilson, J. Am. Chem. Soc. 1981, 103, 6296.
41. V. E. Bondybey, R. C. Haddon, J. H. English, J. Chem. Phys. 1984, 80, 5432.
42. K. Tanaka, H. Honjo, T. Tanaka, H. Kohguchi, Y. Ososhima, Y. Endo, J. Chem. Phys. 1999, 110, 1969.
43. R. L. Redington, R. L. Sams, J. Phys. Chem. A. 2002, 106, 7494.
44. C. C. Costain, G. P. Srivastava, J. Chem. Phys. 1964, 41, 1620.
45. F. Madeja, M. Havenith, J. Chem. Phys. 2002, 117, 7162.
46. T. Matsuo, K. Kohno, M. Ohama, T. Mochida, A. Isuoka, T. Sugewara, Europhys. Lett. 1999, 47, 36.
47. T. Matsuo, S. Baluja, Y. Koike, M. Ohama, T. Mochide, T. Sugewara, Chem. Phys. Lett. 2001, 342, 22.
48. D. F. Firth, P. F. Barbara, H. P. Trommsdorff, Chem. Phys. 1989, 136, 349.
49. T. Agaki, F. Imashiro, T. Terao, N. Hirota, S. Hayashi, Chem. Phys. Lett. 1987, 139, 331.
50. F. Fillaux, A. Lautié, J. Tomkinson., G. J. Kearley, Chem. Phys. 1991, 154, 135.
51. F. Fillaux, B. Nicolai, M.H. Baron, A. Lautie, J. Tomkinson, G. J. Kerley, Ber. Bunsenges. Phys. Chem. 1998, 102, 384.
52. J. Ulstrup, Charge Transfer Processes in Polar Media, Springer-Verlag, Berlin, 1979.
53. R. I. Cukier, M. Morillo, J. Chem. Phys. 1990, 93, 2364.
54. P. E. Parris, R. Silbey, J. Chem. Phys. 1985, 83, 5619.
55. P. Bonacky, Chem. Phys. 1986, 109, 307.
56. A. Stockli, B. H. Meier, R. Kreis, R. Meyer, R. R. Ernst, J. Chem. Phys. 1990, 93, 1502.
57. N. D. Sokolov, M. V. Vener, Chem. Phys. 1992, 168, 29.
58. J. L. Skinner, H. P. Trommsdorff, J. Chem. Phys. 1988, 89, 897.
59. A. Oppenländer, C. Rambaut, H. P. Trommsdorff, J.-C. Vial, Phys. Rev. Lett. 1989, 63, 1432.
60. S. Kushida, K. Nakamoto, J. Chem. Phys. 1964, 41, 1558.
61. A. J. Horsewill, D. F. Brougham, R. I. Jenkinson, C. J. McGloin, H. P. Trommsdorff, M. R. Johnson, Ber. Bunsenges. Phys. Chem. 1998, 102, 317.
62. M. A. Neumann, S. Craciun, A. Corval, M. R. Johnson, J. A. Horsewill, V. A. Benderskii, H. P. Trommsdorff, Ber. Bunsenges. Phys. Chem. 1998, 102, 325.
63. N. Shida, P.F. Barbara, J. Almlöf, J. Chem. Phys. 1991, 94, 3633.
64. F. Fillaux, J. Tomkinson, Chem. Phys. 1991, 158, 113.
65. P. M. Tolstoy, S. N. Smirnov, I. G. Shenderovich, N. S. Golubev, G. S. Denisov, H.-H. Limbach, J. Mol. Struct. 2004, 700, 19.
66. M. Polomska, T. Pawlowski, L. Szcsesniak, B. Hilczer, L. Kirpichnikova, Ferroelectrics 2002, 272, 81.
67. M. V. Vener, O. Kühn, J. Sauer, J. Chem. Phys. 2001, 114, 240.
68. C. Emmeluth, M. A. Suhm, D. Luckhaus, J. Chem. Phys. 2003, 118, 2242.
69. N. Došlic, O. Kühn, Z. Phys. Chem. 2003, 217, 1507.
70. F. Avbeij, M. Hodošcek, D. Hadži, Spectrochim. Acta Part A 1985, 41, 89.
71. M. V. Vener, J. Sauer, J. Chem. Phys. 2001, 114, 2623.
72. M. V. Vener, O. Kühn, J. M. Bowman, Chem. Phys. Lett. 2001, 349, 562.
73. W. Siebrand, T. A. Widman, M. Z. Zgierski, Chem. Phys. Lett. 1983, 98, 108.
74. A. Warshel, J. K. Hwang, J. Chem. Phys. 1986, 84, 4938.
75. A. Staib, D. Borgis, J. T. Hynes, J. Chem. Phys. 1995, 102, 2487.
76. M. V. Basilevsky, A. V. Soudackov, M. V. Vener, Chem. Phys. 1995, 200, 87.
77. F. Fillaux, Int. Rev. Phys. Chem. 2000, 19, 553.
78. M. C. Lawrence, G. N. Robertson, J. Chem. Phys. 1987, 87, 3375.
79. E. Spinner, Aust. J. Chem. 1980, 33, 933.
80. T. C. Waddington, J. Howard, K. P. Brierly, J. Tomkinson, Chem. Phys. 1982, 64, 193.
81. R. G. Delaplane, J. A. Ibers, J. R. Ferraro, J. J. Rush, J. Chem. Phys. 1969, 50, 1920.
82. F. Fillaux, Chem. Phys. 1983, 74, 405.
83. C. A. Morrison, M. M. Siddick, P. J. Camp, C. C. Wilson, J. Am. Chem. Soc. 2005, 127, 4042.
84. F. Fontaine-Vive, M. R. Johnson, G. J. Kearly, J. A. K. Howard, S. F. Parker, J. Chem. Phys. 2006, 124, 234-503.
85. M. Merawa, B. Civalleri, P. Ugliengo, Y. Noel, A. Lichanot, J. Chem.Phys. 2003, 119, 1045.
86. S. V. Churakov, B. Wunder, Phys. Chem. Miner. 2004, 31, 131.
87. J. Hutter, M. Parrinello, A. Alavi, D. Marx, M. Tuckerman, W. Andreoni, A. Curioni, E. Fois, U. Röthlisberger, P. Giannozzi, T. Deutsch, D. Sebastiani, A. Laio, J. VandeVondele, A. Seitsonen, S. Billeter, CPMD, 3.5.2, IBM Research Laboratory and MPI für Festkörper-forschung, Stuttgart, 1995-2001.
88. G. Kresse, J. Hafner, Phys. Rev. B. 1993, 47, 558; Phys. Rev. B. 1994, 49, 14251.
89. G. Kresse, J. Futhmüller, Comput. Math. Sci. 1996, 6, 15; Phys. Rev. B. 1996, 54, 11169.
90. V. R. Saunders, R. Dovesi, C. Roetti, M. Causa, N. M. Harrison, R. Orlando, C. M. Zicovich-Wilson, CRYSTAL 98 User's Manual, Universita di Torino, Torino, 1998.
91. W. B. Bosma, L. E. Fried, S. Mukamel, J. Chem. Phys. 1993, 98, 4413.
92. B. Hudson, A. Warshel, G. R. Gordon, J. Chem. Phys. 1974, 61, 2929.
93. H. Jobek, A. Tuel, M. Krossner, J. Sauer, J. Phys. Chem. 1996, 100, 19545.
94. D. A. McQuarrie, Statistical Mechanics, Harper Collins, NewYork, 1973, Section 21-1.
95. V. M. Zolotarev, B. A. Mikhailov, L. I. Alperovich, S. I. Popov, Opt. Spectrosc. 1969, 27, 430 (in Russian).
96. M.-P. Gaigeot, M. Sprik, J. Phys. Chem. B. 2003, 107, 10344.
97. R. Ramirez, T. Lopez-Ciudad, P. Kumar, D. Marx, J. Chem. Phys. 2004, 121, 3973.
98. B. Guillot, J. Chem. Phys. 1991, 95, 1543.
99. J. Borysow, M. Moraldi, L. Frommhold, Mol. Phys. 1985, 56, 913.
100. H. Ahlborn, B. Space, P. B. Moore, J. Chem. Phys. 2000, 112, 8083.
101. G. V. Yukhnevich, E. G. Tarakanova, V. D. Mayorov, N. B. Librovich, Usp. Khim. 1995, 64, 963 (in Russian);
102. G. V. Yukhnevich, E. G. Tarakanova, V. D. Mayorov, N. B. Librovich, Russ. Chem. Rev. 1995, 64, 901 (Engl. Transl.).
103. G. Zundel, Adv. Chem. Phys. 2000, 111, 1.
104. C. L. Perrin, J. B. Nielson, Annu. Rev. Phys. Chem. 1997, 48, 511.
105. I. Olovsson, J. Chem. Phys. 1968, 49, 1063 and references therein.
106. A. C. Pavia, P. A. Giguère, J. Chem. Phys. 1970, 52, 3551.
107. D. J. Jones, J. Roziere, J. Penfold, J. Tomkinson, J. Mol. Struct. 1989, 195, 283.
108. K. R. Asmis, N. L. Pivonka, G. Santambrogio, M. Brümmer, C. Kaposta, D. M. Neumark, L. Wöste, Science. 2003, 299, 1375.
109. T. D. Fridgen, T. B. McMahon, L. MacAleese, J. Lemaire, P. Maitre, J. Phys. Chem. A 2004, 108, 9008.
110. M. V. Vener, J. Sauer, Phys. Chem. Chem. Phys. 2005, 7, 258.
111. M. V. Vener, J. Sauer, Khim. Fiz. 2005, 24, No. 6, 39 (in Russian).
112. G. J. Kearley, F. Fillaux, M. H. Baron, S. Bennington, J. Tomkinson, Science. 1994, 264, 1285.
113. A. D. Becke, Phys. Rev. A. 1988, 38, 3098;
114. C. Lee, W. Yang, R. G. Parr, Phys. Rev. B 1988, 37, 785.
115. N. Troullier, J. L. Martins, Phys. Rev. B 1991, 43, 1993.
116. R. A. Kendall, T. H. Dunning Jr., R. J. Harrison, J. Chem. Phys. 1992, 96, 6796.
117. R. Ahlrichs, M. Bar, M. Häser, H. Horn, C. Kölmel, Chem. Phys. Lett. 1989, 162, 6796.
118. O. Treutler, R. Ahlrichs, J. Chem. Phys. 1995, 102, 346.
119. M. von Arnim, R. Ahlrichs, J. Comput. Chem. 1998, 19, 1746.
120. R. Minkwitz, S. Schneider, A. Kornath, Inorg. Chem. 1998, 37, 4662; and references therein.
121. M. V. Vener, J. Sauer, Chem. Phys. Lett. 1999, 312, 591.
122. S. Scheiner, J. Am. Chem. Soc. 1981, 103, 315.
123. S. D. Elliott, R. Ahlrichs, O. Kampe, M. M. Kappes, Phys. Chem. Chem. Phys. 2000, 2, 3415.
124. A. S. Gilbert, N. Sheppard, Chem. Commun. 1971, 7, 337.
125. G. Picotin, J. Roziere, J. Potier, A. Potier, Adv. Mol. Relax. Proc. 1975, 7, 177.