Hydration of beryllium, magnesium, calcium, and zinc ions using density functional theory

Journal of Physical Chemistry A

Volumn 102, Issue 1, 1998, Pages 219-228

  Pavlov, Maria ^a   Siegbahn, Per E M ^a   Sandström, Magnus ^b  

^a STOCKHOLM UNIVERSITY   (Sweden)

^b ROYAL INSTITUTE OF TECHNOLOGY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

BERYLLIUM; BINDING ENERGY; CALCIUM; COMPUTATIONAL METHODS; IONS; MAGNESIUM; MOLECULAR STRUCTURE; POLARIZATION; WATER; ZINC;

DENSITY FUNCTIONAL THEORY (DFT); DIPOLE MOMENT;

HYDRATION;

EID: 0031646313     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp972072r     Document Type: Article

References (47)

1. Bock, C. W.; Katz, A. K.; Glusker, J. J. Am. Chem. Soc. 1995, 117, 3754.
2. Katz, A. K.; Glusker, J. P.; Beebe, S. A.; Bock, C. W. J. Am. Chem. Soc. 1996, 118, 5152.
3. Carugo, O.; Djinovic, K.; Rizzi, M. J. Chem. Soc., Dalton Trans. 1993, 2127.
4. Bock, C. W.; Glusker, J. (a) Inorg. Chem. 1993, 32, 1242; (b) 1994, 33, 419.
5. Bock, C. W.; Glusker, J. (a) Inorg. Chem. 1993, 32, 1242; (b) 1994, 33, 419.
6. Markham, G. D.; Glusker, J. P.; Bock, C. L.; Trachtman, M.; Bock, C. W. J. Phys. Chem. 1996, 100, 3488.
7. Richens, D. T. The Chemistry of Aqua Ions; Wiley: Chichester, U.K., 1997; Chapters 2 and 12.
8. Greenwood, N. N.; Earnshaw, A. Chemistry of the Elements; Pergamon; Oxford, 1984; Chapter 5.
9. (a) Sánchez Marcos, E.; Pappalardo, R. R.; Rinaldi, D. J. Phys. Chem. 1991, 95, 8928.
10. (b) Pappalardo, R. R.; Sánchez Marcos, E. J. Phys. Chem. 1993, 97, 4500.
11. Åkesson, R.; Pettersson, L. G. M.; Sandström, M.; Wahlgren, U. J. Am. Chem. Soc. 1994, 116, 8691, 8705.
12. Rotzinger, F. P. J. Am. Chem. Soc. 1996, 118, 6760.
13. Lee, S.; Kim, J.; Park, J. K.; Kim, K. S. J. Phys. Chem. 1996, 100, 14329.
14. Wakita, H.; Johansson, G.; Sandström, M.; Goggin, P. L.; Ohtaki, H. J. Solut. Chem. 1991, 20, 643.
15. Johansson, G. Adv. lnorg. Chem. 1992, 39, 159.
16. Ohtaki, H.; Radnai, T. Chem. Rev. 1993, 93, 1157.
17. Elrod, M. J.; Saykally, R. J. Chem. Rev. (Washington, D.C.) 1994, 94, 1975.
18. Probst, M. M. Chem. Phys. Lett. 1987, 137, 229.
19. (a) Floris, M. F.; Persico, M.; Tani, A.; Tomasi, J. Chem. Phys. Lett. 1994, 227, 126; Chem. Phys. 1995, 195, 207.
20. (a) Floris, M. F.; Persico, M.; Tani, A.; Tomasi, J. Chem. Phys. Lett. 1994, 227, 126; Chem. Phys. 1995, 195, 207.
21. Bernal-Uruchurtu, M. I.; Ortega-Blake, I. J. Chem. Phys. 1995, 103, 1588.
22. Siegel, H.; Martin, R. B. Chem. Soc. Rev. 1994, 83.
23. Martfnez, J. M.; Pappalardo, R. R.; Sánchez Marcos, E. J. Phys. Chem. A 1997, 101, 4444.
24. (a) Becke, A. D. Phys. Rev., Ser. A 1988, 38, 3098;
25. (b) J. Chem. Phys. 1993, 98, 1372, 5648.
26. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T. A.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; J. L. Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzales, C; Pople, J. A. GAUSSIAN 94, Revision A.I; Gaussian, Inc.: Pittsburgh, PA, 1995.
27. Stevens, P. J.; Devlin, F. J.; Chablowski, C. F.; Frisch, M. J. J. Phys. Chem. 1994, 98, 11623.
28. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev., Ser. B 1988, 37, 785.
29. Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200.
30. Perdew, J, P.; Wang, Y. Phys. Rev., Ser. B 1992, 45, 13244. Perdew, J. P. In Electronic Structure of Solids; Ziesche, P., Eischrig, H., Eds.; Akademie Verlag: Berlin, 1991. Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.; Pederson, M. R.; Singh, D. J.; Fiolhais, C. Phys. Rev., ' Ser. B 1992, 46, 6671.
31. Perdew, J, P.; Wang, Y. Phys. Rev., Ser. B 1992, 45, 13244. Perdew, J. P. In Electronic Structure of Solids; Ziesche, P., Eischrig, H., Eds.; Akademie Verlag: Berlin, 1991. Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.; Pederson, M. R.; Singh, D. J.; Fiolhais, C. Phys. Rev., ' Ser. B 1992, 46, 6671.
32. Perdew, J, P.; Wang, Y. Phys. Rev., Ser. B 1992, 45, 13244. Perdew, J. P. In Electronic Structure of Solids; Ziesche, P., Eischrig, H., Eds.; Akademie Verlag: Berlin, 1991. Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.; Pederson, M. R.; Singh, D. J.; Fiolhais, C. Phys. Rev., ' Ser. B 1992, 46, 6671.
33. Hay, P. Y.; Wadt, W. R. J. Chem. Phys. 1985, 82, 299.
34. CRC Handbook of Chemistry and Physics, 73rd ed.; CRC Press: Boca Raton, 1992.
35. Bauschlicher, C. W., Jr.; Langhoff, S. R.; Partridge, H.; Rice, J. E.; Komornicki, A. J. Chem. Phys. 1991, 95, 5142.
36. Edblom, O.; Siegbahn, P. E. M. Private communication.
37. Curtiss, L. A.; Frurip, D. J.; Blander, M. J. Chem. Phys. 1979, 71, 2103.
38. Dyke, T. R.; Mack, K. M.; Muenter, J. S. J. Chem. Phys. 1977, 66, 498.
39. Curtiss, L. A.; Halley, J. W.; Hautman, J.; Rahman, A. J. Chem. Phys. 1987, 86, 2319.
40. Maye, P. V.; Mezei, M. J. Mol Struct. (THEOCHEM) 1996, 362, 317.
41. Bauschlicher, C. W., Jr.; Langhoff, S. R.; Partridge, H. J. Chem. Phys. 1991, 94, 2068.
42. Åkesson, R.; Pettersson, L. G. M. Chem. Phys. 1994, 184, 85.
43. Persson, I.; Sandström, M. Unpublished results.
44. Lindgren, J.; Hermansson, K.; Wójcik, M. J. J. Phys. Chem. 1993,
45. Kristiansson, O.; Eriksson, A.; Lindgren, J. Acta Chem. Scand., Ser. A 1984, 38, 613.
46. Kristiansson, O.; Lindgren, J. J. Phys. Chem. 1991, 95, 1488.
47. Bergström, P.-Å.; Lindgren, J.; Sandström, M.; Zhou, Y. Inorg. '• Chem. 1992, 31, 150.