Structural and dynamical properties and vibrational spectra of bisulfate ion in water: A study by ab initio quantum mechanical charge field molecular dynamics

Journal of Physical Chemistry B

Volumn 114, Issue 35, 2010, Pages 11561-11569

  Vchirawongkwin, Viwat ^a   Kritayakornupong, Chinapong ^b   Rode, Bernd M ^c  

^a CHULALONGKORN UNIVERSITY   (Thailand)

^b KING MONGKUT'S UNIVERSITY OF TECHNOLOGY THONBURI   (Thailand)

^c UNIVERSITY OF INNSBRUCK   (Austria)

Author keywords

[No Author keywords available]

Indexed keywords

DYNAMICS; HYDRATION; HYDROGEN; IONS; MECHANICAL PROPERTIES; MOLECULAR DYNAMICS; MOLECULAR ORIENTATION; QUANTUM THEORY; REGRESSION ANALYSIS; SOLUTIONS; VIBRATIONAL SPECTRA;

AB INITIO; AQUEOUS SOLUTIONS; CHARGE FIELD; COMPLEX BEHAVIOR; COORDINATING SITES; COORDINATION NUMBER; DYNAMICAL PROPERTIES; H-BONDS; HYDRATION SHELL; MEAN RESIDENCE TIME; NORMAL COORDINATE ANALYSIS; NORMAL MODES; OH GROUP; QUANTUM MECHANICAL; STRONG INTERACTION; VELOCITY AUTOCORRELATION FUNCTIONS; WATER MOLECULE;

HYDROGEN BONDS;

EID: 77956314495     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp105181n     Document Type: Article

References (52)

1. Calhoun, J. A.; Charlson, R. J.; Bates, T. S. Geophys. Res. Lett. 1991, 18, 1877-1880
2. Charlson, R. J.; Schwartz, S. E.; Hales, J. M.; Cess, R. D.; Coakley, J. A., Jr.; Hansen, J. E.; Hofmann, D. J. Science 1992, 255, 423-430
3. Laaksonen, A.; Talanquer, V.; Oxtoby, D. W. Annu. Rev. Phys. Chem. 1995, 46, 489-524
4. Bianco, R.; Hynes, J. T. Acc. Chem. Res. 2006, 39, 159-165
5. Faguy, P. W.; Marinkovi-, N. S.; Adi-, R. R. Langmuir 1996, 12, 243-247
6. Clavilier, J. J. Electroanal. Chem. 1980, 107, 211-216
7. Faguy, P. W.; Marinkovic, N.; Adzic, R. R.; Fierro, C. A.; Yeager, E. B. J. Electroanal. Chem. 1990, 298, 245-262
8. Walrafen, G. E.; Dodd, D. M. Trans. Faraday Soc. 1961, 57, 1286-1296
9. Rudolph, W. Z. Phys. Chem. 1996, 194, 73-95
10. Dawson, B. S. W.; Irish, D. E.; Toogood, G. E. J. Phys. Chem. 1986, 90, 334-341
11. Imre, D. G.; Xu, H.; Tang, I. N.; McGraw, R. J. Phys. Chem. A 1997, 101, 4191-4195
12. Re, S.; Osamura, Y.; Morokuma, K. J. Phys. Chem. A 1999, 103, 3535-3547
13. Ding, C.-G.; Laasonen, K. Chem. Phys. Lett. 2004, 390, 307-313
14. Choe, Y.-K.; Tsuchida, E.; Ikeshoji, T. J. Chem. Phys. 2007, 126, 154510
15. Anderson, K. E.; Siepmann, J. I.; McMurry, P. H.; VandeVondele, J. J. Am. Chem. Soc. 2008, 130, 14144-14147
16. Hammerich, A. D.; Buch, V.; Mohamed, F. Chem. Phys. Lett. 2008, 460, 423-431
17. Kakizaki, A.; Motegi, H.; Yoshikawa, T.; Takayanagi, T.; Shiga, M.; Tachikawa, M. THEOCHEM 2009, 901, 1-8
18. Rode, B. M.; Hofer, T. S.; Randolf, B. R.; Schwenk, C. F.; Xenides, D.; Vchirawongkwin, V. Theor. Chem. Acc. 2006, 115, 77-85
19. Hofer, T. S.; Pribil, A. B.; Randolf, B. R.; Rode, B. M. Ab Initio Quantum Mechanical Charge Field Molecular Dynamics: A Nonparametrized First-Principle Approach to Liquids and Solutions. In Combining Quantum Mechanics and Molecular Mechanics. Some Recent Progresses in QM/MM Methods; Sabin, J. R.; Brändas, E., Eds.; Academic Press: San Diego, 2010; Vol. 59, pp 213 - 246.
20. Vchirawongkwin, V.; Rode, B. M.; Persson, I. J. Phys. Chem. B 2007, 111, 4150-4155
21. Vchirawongkwin, V.; Rode, B. M. Chem. Phys. Lett. 2007, 443, 4152-157
22. Pribil, A. B.; Vchirawongkwin, V.; Hofer, T. S.; Randolf, B. R. Structure and Dynamics of Composite Anions in Aqueous Solution. Computation in Modern Science and Engineering, Proceedings of the International Conference on Computational Methods in Science and Engineering; American Institute of Physics (AIP): New York, 2007; pp 921 - 923.
23. Pribil, A. B.; Hofer, T. S.; Randolf, B. R.; Rode, B. M. J. Comput. Chem. 2008, 29, 2330-2334
24. Pribil, A. B.; Hofer, T. S.; Vchirawongkwin, V.; Randolf, B. R.; Rode, B. M. Chem. Phys. 2008, 346, 182-185
25. Vchirawongkwin, V.; Pribil, A. B.; Rode, B. M. J. Comput. Chem. 2010, 31, 249-257
26. Vchirawongkwin, V.; Kritayakornupong, C.; Ruangpornvisuti, V.; Rode, B. M. THEOCHEM 2009, 913, 236-239
27. Warshel, A.; Levitt, M. J. Mol. Biol. 1976, 103, 227-249
28. Field, M. J.; Bash, P. A.; Karplus, M. J. Comput. Chem. 1990, 11, 700-733
29. Gao, J. J. Am. Chem. Soc. 1993, 115, 2930-2935
30. Bakowise, D.; Thiel, W. J. Phys. Chem. 1996, 100, 10580-10594
31. Brooks, B. R.; Bruccoleri, R. E.; Olafson, B. D.; States, B. D.; Swaminathan, S.; Karplus, M. J. Comput. Chem. 1983, 4, 187-217
32. Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F.; DiNola, A.; Haak, J. R. J. Chem. Phys. 1984, 81, 3684-3690
33. Dunning, T. H., Jr.; Hay, P. J. In Gaussian Basis Sets for Molecular Calculations; Schaefer, H. F., III, Ed.; Plenum Press: New York, 1977; Vol. 3, Chapter 1, pp 1 - 27.
34. Dunning, T. H., Jr. J. Chem. Phys. 1970, 53, 2823-2833
35. Stillinger, F. H.; Rahman, A. J. Chem. Phys. 1978, 68, 666-670
36. Bopp, P.; Janscó, G.; Heinzinger, K. Chem. Phys. Lett. 1983, 98, 129-133
37. Hofer, T. S.; Tran, H. T.; Schwenk, C. F.; Rode, B. M. J. Comput. Chem. 2004, 25, 211-217
38. Xenides, D.; Randolf, B. R.; Rode, B. M. J. Chem. Phys. 2005, 122, 174506
39. Lock, A. J.; Woutersen, S.; Bakker, H. J. J. Phys. Chem. A 2001, 105, 1238-1243
40. Bopp, P. Chem. Phys. 1986, 106, 205-212
41. Wang, X.-B.; Nicholas, J. B.; Wang, L.-S. J. Phys. Chem. A 2000, 104, 504-508
42. Frisch, M. J. et al. Gaussian 03, revision E.01; Gaussian, Inc.: Wallingford, CT, 2004.
43. Godbout, N.; Salahub, D. R.; Andzelm, J.; Wimmer, E. Can. J. Chem. 1992, 70, 560-571
44. Kritayakornupong, C.; Vchirawongkwin, V.; Hofer, T. S.; Rode, B. M. J. Phys. Chem. B 2008, 112, 12032-12037
45. Kritayakornupong, C.; Vchirawongkwin, V.; Rode, B. M. J. Comput. Chem. 2010, 31, 1785-1792
46. Miller, F. A.; Carlson, G. L.; Bentley, F. F.; Jones, W. H. Spectrochim. Acta 1960, 16, 135-235
47. McQuarrie, D. A. Statistical Mechanics; Harper & Row: New York, 1976.
48. CRC Handbook of Chemistry and Physics, 90 th ed.; Lide, D. R., Ed.; CRC Press/Taylor and Francis: Boca Raton, FL, 2010.
49. Sceats, M. G.; Rice, S. A. J. Chem. Phys. 1980, 72, 3236-3247
50. Mezei, M.; Beveridge, D. L. J. Chem. Phys. 1981, 74, 622-632
51. Luzar, A.; Chandler, D. J. Chem. Phys. 1993, 98, 8160-8173
52. Randolf, B. R.; Hofer, T. S.; Rode, B. M. Unpublished results.