Magnetic properties of Ni2+(aq) from first principles

Journal of Chemical Theory and Computation

Volumn 7, Issue 10, 2011, Pages 3248-3260

  Mareš, Jiří ^a   Liimatainen, Helmi ^b   Pennanen, Teemu O ^b   Vaara, Juha ^a  

^a UNIVERSITY OF OULU   (Finland)

^b UNIVERSITY OF HELSINKI   (Finland)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 80053932289     PISSN: 15499618     EISSN: 15499626     Source Type: Journal    
DOI: 10.1021/ct200336c     Document Type: Article

References (39)

1. Hermansson, K.; Knuts, S.; Lindgren, J. J. Chem. Phys. 1991, 95, 7486
2. Eggenberger, R.; Gerber, S.; Huber, H.; Searles, D.; Welker, M. J. Chem. Phys. 1992, 97, 5898
3. Malkin, V. G.; Malkina, O. L.; Steinebrunner, G.; Huber, H. Chem. - Eur. J. 1996, 2, 452
4. Bühl, M.; Parrinello, M. Chem. - Eur. J. 2001, 7, 4487
5. Bühl, M.; Mauschick, F. T. Phys. Chem. Chem. Phys. 2002, 4, 5508
6. Pennanen, T. S.; Vaara, J.; Lantto, P.; Sillanpää, A.; Laasonen, K.; Jokisaari, J. J. Am. Chem. Soc. 2004, 126, 11093
7. Ramalho, T. C.; Bühl, M. Magn. Reson. Chem. 2005, 43, 139
8. Vaara, J. Phys. Chem. Chem. Phys. 2007, 9, 5399
9. Asher, J. R.; Kaupp, M. Theor. Chem. Acc. 2008, 119, 477
10. Schmidt, J.; Hutter, J.; Spiess, H.; Sebastiani, D. ChemPhysChem 2008, 9, 2313
11. Odelius, M.; Ribbing, C.; Kowalewski, J. J. Chem. Phys. 1995, 103, 1800
12. Yazyev, O. V.; Helm, L. J. Chem. Phys. 2006, 125, 54503
13. Yazyev, O. V.; Helm, L. J. Chem. Phys. 2007, 127, 84506
14. Lindgren, M.; Laaksonen, A.; Westlund, P. Phys. Chem. Chem. Phys. 2009, 11, 10368
15. Kowalewski, J.; Larsson, T.; Westlund, P. O. J. Magn. Reson. 1987, 74, 56
16. Odelius, M.; Ribbing, C.; Kowalewski, J. J. Chem. Phys. 1996, 104, 3181
17. Kowalewski, J.; Egorov, A.; Kruk, D.; Laaksonen, A.; Aski, S. N.; Parigi, G.; Westlund, P. J. Magn. Reson. 2008, 195, 103
18. Kruk, D.; Kowalewski, J. J. Chem. Phys. 2002, 116, 4079
19. Kruk, D.; Kowalewski, J.; Westlund, P. J. Chem. Phys. 2004, 121, 2215
20. Kruk, D.; Kowalewski, J. J. Chem. Phys. 2009, 130, 174104
21. Yazyev, O. V.; Helm, L. Eur. J. Inorg. Chem. 2008, 2008, 201
22. Clore, G. M.; Iwahara, J. Chem. Rev. 2009, 109, 4108
23. Mareš, J.; Liimatainen, H.; Laasonen, K.; Vaara, J. J. Chem. Theory Comput. 2011, in press; doi: 10.1021/ct200320z.
24. Kowalewski, J.; Mäler, L. Nuclear Spin Relaxation in Liquids: Theory, Experiments, and Applications, 1 st ed.; Taylor & Francis: United Kingdom, 2006; p 440.
25. Pennanen, T. O.; Vaara, J. Phys. Rev. Lett. 2008, 100, 133002
26. Munzarová, M.; Kaupp, M. J. Phys. Chem. A 1999, 103, 9966
27. Neese, F. ORCA; University of Bonn: Bonn, Germany, 2009.
28. Frisch, M. J. Gaussian 03, revision C.02.; Gaussian Inc.: Wallingford, CT, 2009.
29. VandeVondele, J.; Krack, M.; Mohamed, F.; Parrinello, M.; Chassaing, T.; Hutter, J. Comput. Phys. Commun. 2005, 167, 103
30. Helgaker, T.; Jaszuński, M. J. Chem. Theory Comput. 2007, 3, 86
31. Granot, J. J. Chem. Phys. 1974, 61, 3043
32. Gauss, J.; Kállay, M.; Neese, F. J. Phys. Chem. A 2009, 113, 11541
33. Griffiths, J. H. E.; Owen, J. Proc. R. Soc. London, Ser. A 1952, 213, 459
34. Friedman, H. L.; Holz, M.; Hertz, H. G. J. Chem. Phys. 1979, 70, 3369
35. Neely, J. W.; Connick, R. E. J. Am. Chem. Soc. 1972, 94, 3419
36. Blumberg, W. E. In Magnetic Resonance in Biological Systems, 1 st ed.; Ehrenberg, A.; Malmström, B., Eds.; Pergamon Press: Oxford, U.K., 1967; p 110.
37. Neese, F. In Calculation of NMR and EPR Parameters: Theory and Applications, 1 st ed.; Kaupp, M.; Bühl, M.; Malkin, V. G., Eds.; Wiley-VCH: New York, 2004; p 541.
38. Fiat, D.; Chmelnick, A. M. J. Am. Chem. Soc. 1971, 93, 2875
39. Pennanen, T. O.; Vaara, J. J. Chem. Phys. 2005, 123, 174102