An ab initio quantum mechanical charge field molecular dynamics simulation of a dilute aqueous HCl solution

Journal of Computational Chemistry

Volumn 31, Issue 8, 2010, Pages 1785-1792

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

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

^b CHULALONGKORN UNIVERSITY   (Thailand)

^c UNIVERSITY OF INNSBRUCK   (Austria)

Author keywords

Acid dissociation; Dynamical properties; Hydration structure; Hydrogen bond; Hydrogen chloride; Proton transfer; QMCF; Simulation

Indexed keywords

ACIDS; CHLORINE COMPOUNDS; DISSOCIATION; DYNAMICS; HYDRATION; HYDROGEN; HYDROGEN BONDS; LIGANDS; MECHANICAL PROPERTIES; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; MOLECULES; PROTON TRANSFER; QUANTUM THEORY; REACTION KINETICS; SULFUR COMPOUNDS; WATER TREATMENT;

AB INITIO; ACID DISSOCIATION; AVERAGE COORDINATION NUMBER; BASIS SETS; BOND DISTANCE; CHARGE FIELD; DYNAMICAL PROPERTIES; EXPERIMENTAL VALUES; FIRST HYDRATION SHELL; HARTREE-FOCK LEVELS; HCL SOLUTION; HYDRATION STRUCTURE; HYDROGEN BONDINGS; HYDROGEN CHLORIDE; LIGAND BINDING; MD SIMULATION; MEAN RESIDENCE TIME; MOLECULAR DYNAMICS SIMULATIONS; POLARIZATION FUNCTIONS; PROTON TRANSFER PROCESS; PROTON TRANSFER REACTIONS; QUANTUM MECHANICAL; SOLUTE MOLECULES; WATER MOLECULE;

HYDROCHLORIC ACID;

EID: 77952388205     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21469     Document Type: Article

References (61)

1. Kirk, K. L. Biochemistry of Halogens and Inorganic Halides Plenum Press: New York, 1991.
2. Amirand, C.; Maillard, D. J Mol Struct 1988, 176, 181.
3. Triolo, R.; Narten, A. H. J Chem Phys 1975, 63, 3624.
4. Agmon, N. J Phys Chem A 1998, 102, 192.
5. Fárník, M.; Weimann, M.; Suhm, M. A. J Chem Phys 2003, 118, 10120.
6. Cappa, C. D.; Smith, J. D.; Messer, B.; Cohen, R. C.; Saykally, R. J. J Phys Chem B 2006, 110, 1166.
7. Botti, A.; Bruni, F.; Ricci, M. A.; Soper, A. K. J Chem Phys 2006, 125, 14508.
8. Chipot, C.; Gorb, L. G.; Rivail, J. L. J Phys Chem 1994, 98, 1601.
9. Robertson, S. H.; Clary, D. C. Faraday Discuss 1995, 100, 309.
10. Germer, B. J.; Hynes, J. T. Science 1996, 271, 1563.
11. Planas, M.; Lee, C.; Novoa, J. J. J Phys Chem 1996, 100, 16495.
12. Laasonen, K.; Klein, M. L. J Am Chem Soc 1994, 116, 11620.
13. Packer, M. J.; Clary, D. C. J Phys Chem 1995, 99, 14323.
14. Balbuena, P. B.; Johnston, K. P.; Rossky, P. J. J Phys Chem 1996, 100, 2716.
15. Lee, C.; Sosa, C.; Planas, M.; Novoa, J. J Chem Phys 1996, 104, 7081.
16. Laasonen, K.; Klein, M. L. J Phys Chem A .1997, 101, 98.
17. Ando, K.; Hynes, J. T. J Phys Chem B 1997, 101, 10464.
18. Geiger, F. M.; Hicks, J. M.; de Dios, A. C. J Phys Chem A 1998, 102, 1514.
19. Re, S.; Osamura, Y.; Suzuki, Y. J. Chem Phys 1998, 109, 973.
20. Bacelo, D. E.; Binning, R. C.; Ishikawa, Y. J Phys Chem A 1999, 103, 4631.
21. Chaban, G. M.; Gerber, R. B.; Janda, K. C. J Phys Chem. A 2001, 105, 8323.
22. Cabaleiro-lago, E. M.; Hermida-Ramón, J. M.; Rodríguez- Otero, J. J Chem Phys 2002, 117, 3160.
23. Mask, M.; Forbert, H.; Marx, D. J Phys Chem A 2007, 111, 12181.
24. Buch, V.; Dubrovskiy, A.; Mohamed, F.; Parrinello, M.; Sadlej, J.; Hammerich, A. D.; Devlin, J. P. J Phys Chem A 2008, 112, 2144.
25. Lee, H.-S.; Tuckerman, M. E. J Phys Chem A 2009, 113, 2144.
26. Heuft, J. M.; Meijer, E. J. Phys Chem Chem Phys 2006, 8, 3116.
27. Rode, B. M.; Schwenk, C. F.; Tongraar, A. J Mol. Liq 2003, 110, 105.
28. Rode, B. M.; Schwenk, C. F.; Hofer, T. S.; Randolf, B. R. Coord Chem Rev 2005, 249, 2993.
29. Rode, B. M.; Hofer, T. S.; Randolf, B. R.; Schwenk, C. F.; Xenides, D.; Vchirawongkwin, V. Theor Chem Acc 2006, 115, 77.
30. Field, M. J.; Bash, P. A.; Karplus, M. J Comput Chem 1990, 11, 700.
31. Gao, J. J Am Chem Soc 1993, 115, 2930.
32. Bakowies, D.; Thiel, W. J Phys Chem 1996, 100, 10580.
33. Stillinger, F. H.; Rahman, A. J Chem Phys 1978, 68, 666.
34. Bopp, P.; Janscó, G.; Heinzinger, K. Chem Phys Lett 1983, 98, 129.
35. Brooks, B. R.; Bruccoleri, R. E.; Olafson, B. D.; States, D. J.; Swaminathan, S.; Karplus, M. J Comput Chem 1983, 4, 187.
36. Kritayakomupong, C.; Vchirawongkwin, V.; Hofer, T. S.; Rode, B. M. J Phys Chem B 2008, 112, 12032.
37. Vchirawongkwin, V.; Rode, B. M.; Persson, I. J Phys Chem B 2007, 111, 4150.
38. Fatmi, M. Q.; Hofer, T. S.; Randolf, B. R.; Rode, B. M. J Comput Chem 2007, 28, 1704.
39. Hofer, T. S.; Randolf, B. R.; Shah, S. A. A.; Rode, B. M.; Persson, I. Chem. Phys Lett 2007, 445, 193.
40. Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F.; DiNola, A.; Haak, J. R. J Chem Phys 1984, 81, 3684.
41. Adams, D. J.; Adams, E. H.; Hills, G. J Mol Phys 1979, 38, 387.
42. Ahlrichs, R.; Bär, M.; Häser, M.; Horn, H.; Kölme;, C. Chem Phys Lett 1989, 162, 165.
43. Ahlrichs, R.; von Amim, M. Methods and Techniques in Computational Chemistry: METECC-95; Cagliari: Sardinia, 1995.
44. von Arnim, M.; Ahlrichs, R. J Comput Chem 1998, 19, 1746.
45. Dunning, T. H., Jr.; Wadt, W. R. J Chem Phys 1989, 90, 1007.
46. Dunning, T. H., Jr.; Hay, P. J. Modern Theoretical Chemistry: Methods of Electronic Structure Theory, Vol.3; Schaefer, H. F., III, Ed.; Plenum Press: New York, 1977.
47. D'Incal, A.; Hofer, T. S.; Randolf, B. R.; Rode, B. M. Phys Chem Chem Phys 2006, 8, 2841.
48. Hofer, T. S.; Pribil, A. B.; Randolf, B. R.; Rode, B. M. J Am Chem Soc 2005, 127, 14231.
49. Hofer, T. S.; Randolf, B. R.; Rode, B. M. Phys Chem Chem Phys 2005, 7, 1382.
50. Hofer, T. S.; Rode, B. M.; Randolf, B. R. Chem Phys 2005, 312, 81.
51. Schwenk, C. F.; Hofer, T. S.; Rode, B. M. J Phys Chem A 2004, 108, 1509.
52. Schwenk, C. F.; Löfffler, H. H.; Rode, B. M. J Chem Phys 2001, 115, 10808.
53. Xenides, D.; Randolf, B. R.; Rode, B. M. J Chem Phys 2005, 122, 174506.
54. Herzberg, G.; Spink, J. W. T. Z Phys 1934, 89, 474.
55. Huber, K. P.; Herzberg, G.Molecular Spectra and Molecular Structure, Vol.37; Van Nostrand Reinhold: New York, 1979.
56. Franks, F. Water: A Comprehensive Treatise, Vol.1; Plenum Press: New York, 1972.
57. Shimanouchi, T. Tables of Molecular Vibrational Frequencies, Vol.37; National Bureau of Standards: Washington, D.C., 1972.
58. Chase, M. W.; Davies, C. A.; Downey, J. R.; Frurip, D. J.; McDonald, R. A.; Syverucl, A. N. J Phys Chem Ref Data Suppl 1985, 14.
59. Yoo, S.; Zeng, X. C.; Xantheas, S. S. J Chem Phys 2009, 130, 221102.
60. Hofer, T. S.; Tran, H. T.; Schwenk, C. F.; Rode, B. M. J Comput Chem 2004, 25, 211.
61. Lock, A. J.; Woutersen, S.; Bakker, H. J. J Phys Chem A 2001, 105, 1238.