Direct evidence of orbital mixing between water and solvated transition-metal ions: An oxygen 1s XAS and DFT study of aqueous systems

Journal of Physical Chemistry A

Volumn 107, Issue 35, 2003, Pages 6869-6876

  Näslund, Lars Åke ^a,b   Cavalleri, Matteo ^a   Ogasawara, Hirohito ^a   Nilsson, Anders ^a,c   Petterson, Lars G M ^a   Wernet, Philippe ^c   Edwards, David C ^d   Sandström, Magnus ^a   Myneni, Satish ^d  

^a STOCKHOLM UNIVERSITY   (Sweden)

^b UPPSALA UNIVERSITY   (Sweden)

^c SLAC NATIONAL ACCELERATOR LABORATORY   (United States)

^d PRINCETON UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ABSORPTION SPECTROSCOPY; ALUMINUM; CALCULATIONS; CHROMIUM; HYDRATION; IRON; MOLECULAR STRUCTURE; NEGATIVE IONS; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY; SOLUTIONS; WATER;

DENSITY FUNCTIONAL THEORY; MOLECULAR ORBITALS; ORBITAL MIXING; X-RAY ABSORPTION SPECTROSCOPY;

CHEMICAL BONDS;

EID: 0141630694     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp034296h     Document Type: Article

References (39)

1. Richens, D. T. The Chemistry of Aqua Ions; Wiley and Sons: Chichester, U.K., 1997; Chapter 1.
2. Saeger, W. Principles of Nucleic Acid Structure; Springer-Verlag: New York, 1983.
3. Stöhr, J. NEXAFS Spectroscopy; Springer-Verlag: Berlin, 1992.
4. Siegbahn, H.; Svensson, S.; Lundholm, M. J. Electron Spectrosc. Relat. Phenom. 1981, 24, 205.
5. Siegbahn, H. J. Phys. Chem. 1985, 89, 897.
6. Lundholm, M.; Siegbahn, H.; Holmberg, S.; Arbman, M. J. Electron Spectrosc. Relat. Phenom. 1986, 40, 163.
7. Myneni, S.; Luo, Y.; Näslund, L.-Å.; Cavalleri, M.; Ojamäe, L.; Ogasawara, H.; Pelmenschikov, A.; Wernet, Ph.; Väterlein, P.; Heske, C.; Hussain, Z.; Pettersson, L. G. M.; Nilsson, A. J. Phys.: Condens. Matter 2002, 14, L213.
8. Wilson, K. R.; Cavalleri, M.; Rude, B. S.; Schaller, R. D.; Nilsson, A.; Petterson, L. G. M.; Goldman, N.; Catalano, T.; Bozek, J. D.; Saykally, R. J. J. Phys.: Condens. Matter 2002, 14, L221.
9. Cavalleri, M.; Ogasawara, H.; Pettersson, L. G. M.; Nilsson, A. Chem. Phys. Lett. 2002, 364, 363
10. Díaz-Moreno, S.; Muñoz-Páez, A.; Martinez, J. M.; Pappalardo, R. R.; Marcos, E. S. J. Am. Chem. Soc. 1996, 118, 12654.
11. Magini, M. J. Chem. Phys. 1980, 73, 2499.
12. Bailar, J. C.; Emeléus, H. J.; Nyholm, R.; Trotman-Dickenson, A. F. Comprehensive Inorganic Chemistry, 1st ed; Pergamon Press: Elmsford, NY, 1973.
13. Lindqvist-Reis, P.; Muñoz-Páez, A.; Díaz-Moreno S.; Pattanaik, S.; Persson, I.; Sandström, M. Inorg. Chem 1998, 37, 6675.
14. Magini, M. J. Inorg. Nucl. Chem. 1978, 40, 43.
15. Herdman, G. J.; Neilson, G. W. J. Phys.: Condens. Matter 1992, 4, 627.
16. Cotton, F. A.; Wilkinson, G. Advanced Inorganic Chemistry, 5th ed.; Wiley & Sons: New York, 1998.
17. Magini, M. J. Chem. Phys. 1979, 71, 4255.
18. Morrison, T. I.; Reis, A. H.; Knapp, G. S.; Fradin, F. Y.; Chen, H.; Klippert, T. E. J. Am. Chem. Soc. 1978, 100, 3262.
19. Hashimoto, S.; Forster, K.; Moss, S. C. J. Appl. Crystallogr. 1989, 22, 173.
20. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
21. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
22. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A., Jr.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W. Johnson, B. G.; Chen, W.; Wong, M. W.; Andres, J. L.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98, revision A.7; Gaussian, Inc.: Pittsburgh, PA, 1998.
23. Principal authors: Casida, M. E.; Daul, C.; Goursot, A.; Hermann, K.; Koester, A.; Pettersson, L. G. M.; Proynov, E.; St-Amant, A.; Salahub, D. R. Contributing authors: Carravetta, V.; Duarte, H.; Godbout, N.; Guan, J.; Jamorski, C.; Leboeuf, M.; Malkin, V.; Malkina, O.; Nyberg, M.; Pedocchi, L.; Sim, F.; Triguero, L.; Vela, A. deMon-KS StoBe, version 1.0.; deMon Software, 2001.
24. Becke, A. D. Phys. Rev. A 1988, 38, 3098.
25. Perdew, J. P. Phys. Rev. B 1986, 34, 7406.
26. Triguero, L.; Pettersson, L. G. M.; Ågren, H. Phys. Rev. B 1998, 58, 8097.
27. Petterson, L. G. M.; Wahlgren, U.; Gropen, O. J. Chem. Phys. 1987, 86, 2176.
28. Kutzelnigg, W.; Fleischer, U.; Schindler, M. NMR: Basic Principles and Progress; Springer-Verlag: Heidelberg, Germany, 1990.
29. Huzinaga, S.; Andzelm, J. In Gaussian Basis Sets for Molecular Calculations; Huzinaga, S., Ed.; Elsevier: Amsterdam, 1965.
30. Huzinaga, S.; Andzelm, J. J. Chem. Phys. 1984, 42, 1293.
31. Ågren, H.; Carravetta, V.; Vahtras, O.; Petterson, L. G. M. Theor. Chem. Acc. 1997, 97, 14.
32. Helm, L.; Merbach, A. E. Coord. Chem. Rev. 1999, 187, 15.
33. Beattie, J. K.; Best, S. P.; Skelton, B. W.; White, A. H. J. Chem. Soc., Dalton Trans. 1981, 2105.
34. Bol, W.; Welzen, T. Chem. Phys. Lett. 1977, 49, 189
35. Read, M. C.; Sandström, M. Acta Chem. Scand. 1992, 46, 1177.
36. Merkling, P. J.; Muñoz-Páez, A.; Pappalardo, R. R.; Marcos, E. S. Phys. Rev. B 2001, 64, 092201-1.
37. Caminiti, R.; Licheri, G.; Piccaluga, G.; Pinna, G. J. Chem. Phys. 1979, 71, 2473.
38. Caminiti R.; Radnai T. Z. Naturforsh., A 1980, 35, 1368.
39. Davy, R. D.; Hall, M. B. Inorg. Chem. 1988, 27, 1417.