Hydrogen bond surface chemistry: Interaction of NH3 with an ice particle

Journal of Physical Chemistry B

Volumn 104, Issue 39, 2000, Pages 9203-9209

  Uras, Nevin ^a,b   Buch, Victoria ^a   Devlin, J Paul ^b  

^a HEBREW UNIVERSITY OF JERUSALEM   (Israel)

^b OKLAHOMA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION; AMMONIA; COMPUTER SIMULATION; MONTE CARLO METHODS; WATER;

ADSORBATE; MONTE CARLO SIMULATIONS;

HYDROGEN BONDS;

EID: 0034300113     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0017240     Document Type: Article

References (53)

1. Hobbs, P. V. Ice Physics; Clarendon: Oxford, U.K., 1974.
2. Petrenko, V. F.; Whitworth, R. W. Physics of Ice; Oxford University Press: Oxford, U.K., 1999.
3. (a) Molina, M. J.; Tso, T. L.; Molina, L. T.; Wang, F. C. Y. Science 1987, 238, 1253.
4. (b) McCoustra, M. R. S., and Horn, A. B. Chem. Soc. Rev. 1994, 23, 195.
5. (c) Tolbert, M. A.; Rossi, M. J.; Malhorta, R.; Golden, D. M.; Science 1987, 238, 1258.
6. (d) Tielens, A. G. G. M.; Allamandola, L. J. In Physical Processes in Interstellar Clouds; Morfill, G. E., Scholet, M., Eds.; Reidel: Dordrecht, 1987.
7. (e) Buch, V. In Molecular Astrophysics; Hartquist, W. T., Ed.; Cambridge University: Cambridge, U.K., 1990.
8. Geiger, F. M.; Tribico, A. C.; Hicks, J. M. J. Phys. Chem. B. 1999, 103, 8205.
9. Graham, A. P.; Menzel, A.; Toennies, J. P. J. Chem. Phys. 1999, 111, 1169.
10. (a) Horn, A. B.; Chesters, M. A.; McCoustra, M. R. S.; Sodeau, J. R. J. Chem. Soc., Faraday Trans. 19992, 88, 1077.
11. (b) Schaff, J. E.; Roberts, J. T. J. Phys. Chem. 1996, 100, 14151.
12. Allouche, A.; Verlaque, P.; Pourcin, J. J. Phys. Chem. B 1998, 102, 89.
13. Couturier-Tamburelli, I.; Chiavassa, T.; Pourcin, J. J. Phys. Chem. B 1999, 103, 3677.
14. Rieley, H.; Colby, D. J.; McMurray, D. P.; Reeman, S. M. J. Phys. Chem. B 1997, 101, 4982.
15. Al-Halabi, A.; Kleyn, A. W.; Kroes, G. J. Chem. Phys. Lett. 1999, 307, 505.
16. Kroes, G. J.; Clary, D. C. J. Phys. Chem. 1992, 96, 7079.
17. Bussolini, G.; Casassa, S.; Pisani, C.; Ugliengo, P. J. Chem. Phys. 1998, 108, 9516.
18. Allouche, A. J. Phys. Chem. A 1999, 103, 9150.
19. Donaldson, D. J. J. Phys. Chem. A 1999, 103, 62.
20. Reviews: Devlin, J. P.; Buch, V. J. Phys. Chem. 1995, 99, 16534;
21. J. Phys. Chem. B 1997, 101, 6095.
22. Buch, V.; Devlin, J. P. J. Chem. Phys. 1993, 95, 4195.
23. Buch, V.; Silva, S. C.; Devlin, J. P. J. Chem. Phys. 1993, 99, 2265.
24. Rowland, B.; Kadagathur, N. S.; Devlin, J. P. J. Chem. Phys. 1995, 102, 13.
25. Buch, V.; Delzeit, L.; Blackledge, C.; Devlin, J. P. J. Phys. Chem. 1996, 100, 10076.
26. Delzeit, L.; Devlin, M. S.; Rowland, B.; Devlin, J. P.; Buch, V. J. Phys. Chem. 1996, 100, 10076.
27. Delzeit, L.; Devlin, J. P.; Buch, V. J. Chem. Phys. 1997, 107, 3726
28. Delzeit, L.; Powell, K.; Uras, N.; Devlin, J. P. J. Phys. Chem. B 1997, 101, 2327.
29. Uras, N.; Rahman, M.; Devlin, J. P. J. Phys. Chem. B 1998, 102, 9375.
30. Devlin, J. P.; Uras, N.; Rahman, M.; Buch, V. Isr. J. Chem. 1999, 39, 261.
31. Torchet, G.; Schwartz, P.; Farges, J., de Feraudy, M. F.; Raoult, B. J. Chem. Phys. 1983, 79, 6196.
32. Bartell, L. S.; Huang, J. J. Phys. Chem. 1994, 98, 7455.
33. Huang, J.; Bartell, L. S. J. Phys. Chem. 1995, 99, 3924.
34. Devlin, J. P.; Joyce, C.; Buch, V. J. Phys. Chem. A 2000, 104, 1974.
35. Buch, V.; Sandler, P.; Sadlej, J. J. Phys. Chem. B 1998, 102, 8641.
36. Jorgensen, W. L.; Chandrasekhar, J.; Madura, J. D.; Impey, R. W.; Klein, M. L. J. Chem. Phys. 1983, 79, 926.
37. Impey, R. W.; Klein, M. L. Chem. Phys. Lett. 1984, 104, 579.
38. Rzepkowska, J. MSc. thesis, Warsaw University.
39. Rzepkowska, J.; Uras, N.; Sadlej, J.; Buch, V. Manuscript in preparation.
40. Kendall, A.; Dunning, T. H.; Harrison, R. J. J. Chem. Phys. 1992, 96, 6796.
41. Boys, S. F.; Bernardi, F. Mol. Phys. 1970, 19, 553.
42. (a) Sandler, P.; Jung, J.; Szczesniak, M. M.; Buch, V. J. Chem. Phys. 1994, 101, 1378.
43. (b) Sandler, P.; Buch, V.; Sadlej, J. J. Chem. Phys. 1996, 105, 10387.
44. Stockman, P. A.; Bumgarner, R. E.; Suzuki, S.; Blake, G. A. J. Chem. Phys. 1992, 96, 2496.
45. In the simulation, the water HOH angle was readjusted from the one used in the ab initio study (105.52°) to 104.52°, to match TIP4P geometry; the readjustment caused minor changes in the PES.
46. Goldstein, H. Classical Mechanics; Addison-Wesley: Reading, MA 1980.
47. Uras, N.; Deylin, J. P. J. Phys. Chem. A 2000, 104, 5770.
48. Buch, V. J. Chem. Phys. 1992, 96, 3814.
49. Rowland, B.; Kadagathur, S.; Devlin, J. P.; Buch, V.; Feldmann, T.; Wojcik, M. J. Chem. Phys. 1995, 102, 8328.
50. (a) Olovsson, I.; Templeton, D. H. Acta Crystallogr. 1959, 12, 827.
51. (b) Siemens, W. J.; Templeton, D. H. Acta Crystallogr. 1954, 7, 194.
52. (c) Bertie, J. E. Devlin, J. P. J. Chem. Phys. 1984, 81, 1559.
53. (d) Bertie, J. E.; Shehata, M. R. J. Chem. Phys. 1985, 83, 1449.