Structures, energetics, and spectra of OH-(H2O)n and SH-(H2O)n clusters, n = 1-5: Ab initio study

Journal of Chemical Physics

Volumn 117, Issue 11, 2002, Pages 5257-5263

  Masamura, M ^a  

^a OKAYAMA UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

CHARGE TRANSFER; ELECTRON ENERGY LEVELS; ENTHALPY; ENTROPY; FOURIER TRANSFORMS; GIBBS FREE ENERGY; IONIZATION; MOLECULAR STRUCTURE;

MOLECULAR ORBITAL METHODS;

ISOMERS;

EID: 0037106327     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1499485     Document Type: Article

References (58)

1. Y. Marcus, Ion Solvation (Wiley-Interscience, New York, 1985); K. L. Kirk, Biochemistry of Halogens and Inorganic Halides (Plenum, New York, 1991); Chemisensors of Ion and Molecular Recognition, edited by J.-P. Desevergne and A. W. Czarnik, NATO Series, Series C (Kluwer Academic, Dordrecht, the Netherlands, 1997), Vol. 492.
2. Y. Marcus, Ion Solvation (Wiley-Interscience, New York, 1985); K. L. Kirk, Biochemistry of Halogens and Inorganic Halides (Plenum, New York, 1991); Chemisensors of Ion and Molecular Recognition, edited by J.-P. Desevergne and A. W. Czarnik, NATO Series, Series C (Kluwer Academic, Dordrecht, the Netherlands, 1997), Vol. 492.
3. Y. Marcus, Ion Solvation (Wiley-Interscience, New York, 1985); K. L. Kirk, Biochemistry of Halogens and Inorganic Halides (Plenum, New York, 1991); Chemisensors of Ion and Molecular Recognition, edited by J.-P. Desevergne and A. W. Czarnik, NATO Series, Series C (Kluwer Academic, Dordrecht, the Netherlands, 1997), Vol. 492.
4. M. Arshadi and P. Kebarle, J. Phys. Chem. 74, 1483 (1970).
5. M. Meot-Ner (Mautner), J. Am. Chem. Soc. 108, 6189 (1986).
6. M. Meot-Ner (Mautner) and C. V. Speller, J. Phys. Chem. 90, 6616 (1986).
7. X. Yang and A. W. Castleman, Jr., J. Phys. Chem. 94, 8500 (1990).
8. T. Schindler, C. Berg, G. Niedner-Schatteburg, and V. E. Bondybey, J. Phys. Chem. 99, 12434 (1995).
9. C. Chaudhuri, Y.-S. Wang, J. C. Jiang, Y. T. Lee, H.-C. Chang, and G. Niedner-Schatterburg, Mol. Phys. 99, 1161 (2001).
10. M. D. Newton and S. Ehrenson, J. Am. Chem. Soc. 93, 4971 (1971).
11. A.-M. Sapse, L. Osorio, and G. Snyder, Int. J. Quantum Chem. 26, 223 (1984).
12. I. Tunon, D. Rinaldi, M. F. Ruiz-Lopez, and J. L. Rivail, J. Phys. Chem. 99, 3798 (1995).
13. S. S. Xantheas, J. Am. Chem. Soc. 117, 10379 (1995).
14. A. R. Grimm, G. B. Bacskay, and A. D. Haymet, Mol. Phys. 86, 369 (1995).
15. C. P. Del Valle and J. J. Novoa, Chem. Phys. Lett. 269, 401 (1997).
16. J. J. Novoa, F. Mota, C. P. Del Valle, and M. Planas, J. Phys. Chem. A 101, 7842 (1997).
17. M. Masamura, J. Mol. Struct.: THEOCHEM 498, 87 (2000).
18. M. Masamura, J. Comput. Chem. 22, 31 (2001).
19. J. D. Madura and W. L. Jorgensen, J. Am. Chem. Soc. 108, 2517 (1986).
20. G. Andaloro, M. A. Palazzo, M. Migliore, and S. L. Fornnili, Chem. Phys. Lett. 201, 149 (1988).
21. M. Tuckerman, K. Lassonen, M. Sprik, and M. Parrinello, J. Phys.: Condens. Matter 6, A93 (1994).
22. M. Tuckerman, K. Lassonen, M. Sprik, and M. Parrinello, J. Chem. Phys. 103, 150 (1995).
23. M. Tuckerman, K. Lassonen, M. Sprik, and M. Parrinello, J. Phys. Chem. 99, 5749 (1995).
24. M. Tuckerman, M. Sprik, and M. Parrinello, Femtochemistry 1996, 578.
25. M. Meot-Ner (Mautner), J. Am. Chem. Soc. 110, 3854 (1988).
26. J. Gao, D. S. Garner, and W. L. Jorgensen, J. Am. Chem. Soc. 108, 4784 (1986).
27. J. E. Del Bene, J. Phys. Chem. 92, 2874 (1988).
28. D. Serxner, C. E. H. Dessent, and M. A. Johnson, J. Chem. Phys. 105, 7231 (1996); N. Takahasi, K. Sakrai, H. Tanida, and I. Watanabe, Chem. Phys. Lett. 246, 183 (1995).
29. D. Serxner, C. E. H. Dessent, and M. A. Johnson, J. Chem. Phys. 105, 7231 (1996); N. Takahasi, K. Sakrai, H. Tanida, and I. Watanabe, Chem. Phys. Lett. 246, 183 (1995).
30. M. Masamura, Chem. Phys. Lett. 339, 279 (2001).
31. M. J. Frisch, G. W. Trucks, H. B. Schlegel, et al., GAUSSIAN, INC., Pittsburgh, PA, 1995.
32. M. J. Frisch, G. W. Trucks, H. B. Schlegel, et al., GAUSSIAN, INC., Pittsburgh PA, 1998.
33. O. M. Cabarcos, C. J. Weinheimer, J. M. Lisy, and S. S. Xantheas, J. Chem. Phys. 110, 5 (1999).
34. S. J. Vaughn, E. V. Akhmatskaya, M. A. Vincent, A. J. Masters, and I. H. Hiller, J. Chem. Phys. 110, 4338 (1999).
35. M. Head-Gordon, J. A. Pople, and M. J. Frisch, Chem. Phys. Lett. 153, 503 (1988).
36. M. J. Frisch, M. Head-Gordon, and J. A. Pople, Chem. Phys. Lett. 166, 275 (1990).
37. M. J. Frisch, M. Head-Gordon, and J. A. Pople, Chem. Phys. Lett. 166, 281 (1990).
38. M. Head-Gordon and T. Head-Gordon, Chem. Phys. Lett. 220, 122 (1994).
39. S. Saebo and J. Almlof, Chem. Phys. Lett. 154, 83 (1989).
40. R. Krishnan and J. A. Pople, Int. J. Quantum Chem. 14, 91 (1978).
41. J. A. Pople, M. Head-Gordon, and K. Raghavachari, J. Chem. Phys. 87, 5968 (1987).
42. K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989).
43. J. E. Del Bene, H. D. Mettee, M. J. Frisch, B. T. Luke, and J. A. Pople, J. Phys. Chem. 87, 3279 (1983).
44. W. Klopper, J. Chem. Phys. 102, 6168 (1995).
45. S. F. Boys and F. Beruardi, Mol. Phys. 19, 553 (1970).
46. S. S. Xantheas, J. Chem. Phys. 104, 8821 (1996).
47. M. Masamura, Theor. Chem. Acc. 106, 301 (2001).
48. M. Masamura (unpublished).
49. M. Masamura and S. Ikuta, J. Comput. Chem. 20, 1138 (1999).
50. J. Baik, J. Kim, D. Majumdar, and K. S. Kim, J. Chem. Phys. 110, 9116 (1999).
51. M. E. Casida, C. Jamorski, K. C. Casida, and D. R. Salahub, J. Chem. Phys. 108, 4439 (1998).
52. n (n = 0-5) clusters. This document may be retrieved via the EPAPS homepage (http://www.aip.org/pubservs/epaps.html) or from ftp.aip.org in the directory/epaps/. See the EPAPS homepage for more information.
53. S. S. Xantheas and T. H. Dunning Jr., J. Phys. Chem. 98, 13489 (1994).
54. S. S. Xantheas, J. Chem. Phys. 100, 7523 (1994).
55. n clusters at the MP2/aug-cc-pVDZ level are given in Table SII of EPAPS (Ref. 49).
56. n clusters at the MP2/6-31 + + G(d,p) and MP2/6-31 + + G(2d,2p) levels are given in Table SIII of EPAPS (Ref. 49).
57. n (n = 0-5) is given in Tables SIV-I, SIV-II, and SIV-III of EPAPS (Ref. 49).
58. A. E. Reed, R. B. Weinstock, and F. Weinhold, J. Chem. Phys. 83, 735 (1985).