A model electronic Hamiltonian to study low-lying electronic states of [Fe(bpy) 3] 2+ in aqueous solution

Journal of Chemical Physics

Volumn 136, Issue 6, 2012, Pages

  Iuchi, Satoru ^a  

^a NAGOYA UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY CALCULATIONS; ELECTRONIC HAMILTONIAN; EXCITED-STATE DYNAMICS; LOW LYING ELECTRONIC STATE; MD SIMULATION; MODEL HAMILTONIANS; MOLECULAR DYNAMICS SIMULATIONS; QUINTET STATE; SIMULATION STUDIES; SPIN STATE;

COMPUTER SIMULATION; METAL IONS; MOLECULAR DYNAMICS; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; SOLUTIONS; SPIN DYNAMICS;

HAMILTONIANS;

2,2' BIPYRIDINE; DIVALENT CATION; FERRIC ION; WATER;

ARTICLE; CHEMISTRY; ELECTRON; MOLECULAR DYNAMICS;

2,2'-DIPYRIDYL; CATIONS, DIVALENT; ELECTRONS; FERRIC COMPOUNDS; MOLECULAR DYNAMICS SIMULATION; WATER;

EID: 84857290907     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3684239     Document Type: Conference Paper

References (56)

1. A. Cannizzo, C. J. Milne, C. Consani, W. Gawelda, C. Bressler, F. van Mourik, and M. Chergui, Coord. Chem. Rev. 254, 2677 (2010). 10.1016/j.ccr.2009. 12.007
2. P. Gütlich, A. Hauser, and H. Spiering, Angew. Chem., Int. Ed. 33, 2024 (1994). 10.1002/anie.199420241
3. W. Gawelda, A. Cannizzo, V.-T. Pham, F. van Mourik, C. Bressler, and M. Chergui, J. Am. Chem. Soc. 129, 8199 (2007). 10.1021/ja070454x (Pubitemid 47035133)
4. Ch. Bressler, C. Milne, V.-T. Pham, A. ElNahhas, R. M. van der Veen, W. Gawelda, S. Johnson, P. Beaud, D. Grolimund, M. Kaiser, C. N. Borca, G. Ingold, R. Abela, and M. Chergui, Science 323, 489 (2009). 10.1126/science.1165733
5. E. A. Juban, A. L. Smeigh, J. E. Monat, and J. K. McCusker, Coord. Chem. Rev. 250, 1783 (2006). 10.1016/j.ccr.2006.02.010
6. C. de Graaf and C. Sousa, Chem.-Eur. J. 16, 4550 (2010). 10.1002/chem.200903423
7. C. de Graaf and C. Sousa, Int. J. Quantum Chem. 111, 3385 (2011). 10.1002/qua.22991
8. B. Ordejn, C. de Graaf, and C. Sousa, J. Am. Chem. Soc. 130, 13961 (2008). 10.1021/ja804506h
9. N. Suaud, M.-L. Bonnet, C. Boilleau, P. Labguerie, and N. Guihéry, J. Am. Chem. Soc. 131, 715 (2009). 10.1021/ja805626s
10. L. M. L. Daku and A. Hauser, J. Phys. Chem. Lett. 1, 1830 (2010). 10.1021/jz100548m
11. S. Iuchi, A. Morita, and S. Kato, J. Chem. Phys. 121, 8446 (2004). 10.1063/1.1788654
12. S. Iuchi and S. Sakaki, Chem. Phys. Lett. 485, 114 (2010). 10.1016/j.cplett.2009.12.039
13. S. Iuchi, A. Morita, and S. Kato, J. Chem. Phys. 123, 024505 (2005). 10.1063/1.1949212 (Pubitemid 41107720)
14. A. V. Soudackov, A. L. Tchougreeff, and I. A. Misurkin, Theor. Chim. Acta. 83, 389 (1992). 10.1007/BF01113064
15. A. L. Tchougréeff, A. V. Soudackov, I. A. Misurkin, H. Bolvin, and O. Kahn, Chem. Phys 193, 19 (1995). 10.1016/0301-0104(94)00410-C
16. M. B. Darkhovskii, I. V. Pletnev, and A. L. Tchougréeff, J. Comput. Chem. 24, 1703 (2003). 10.1002/jcc.10300
17. M. B. Darkhovskii and A. L. Tchougréeff, J. Phys. Chem. A 108, 6351 (2004). 10.1021/jp036622z
18. J. S. Griffith, The Theory of Transition-Metal Ions (Cambridge University Press, New York, 1961).
19. R. E. Trees, Phys. Rev. 82, 683 (1951). 10.1103/PhysRev.82.683
20. J. Wang, R. M. Wolf, J. W. Caldwell, P. A. Kollman, and D. A. Case, J. Comput. Chem. 25, 1157 (2004). 10.1002/jcc.20035
21. J. Wang, W. Wang, P. A. Kollman, and D. A. Case, J. Mol. Graphics Modell. 25, 247 (2006). 10.1016/j.jmgm.2005.12.005 (Pubitemid 44363172)
22. C. I. Bayly, P. Cieplak, W. D. Cornell, and P. A. Kollman, J. Phys. Chem. 97, 10269 (1993). 10.1021/j100142a004
23. M. A. Spackman, J. Comput. Chem. 17, 1 (1996). 10.1002/(SICI)1096- 987X(19960115)17:11::AID-JCC13.0.CO;2-V
24. N. Gresh, J. Comput. Chem. 16, 856 (1995). 10.1002/jcc.540160705
25. P. Brandt, T. Norrby, B. kermark, and P.-O. Norrby, Inorg. Chem. 37, 4120 (1998). 10.1021/ic980021i
26. M.-E. Moret, I. Tavernelli, and U. Rothlisberger, J. Phys. Chem. B 113, 7737 (2009). 10.1021/jp900147r
27. Unlike the MM studies in Refs. and, the contributions from two nitrogens in the same bpy ligand were not considered.
28. W. J. Hehre, R. F. Stewart, and J. A. Pople, J. Chem. Phys. 51, 2657 (1969). 10.1063/1.1672392
29. W. J. Pietro, B. A. Levi, W. J. Hehre, and R. F. Stewart, Inorg. Chem. 19, 2225 (1980). 10.1021/ic50210a005
30. T. Helgaker, P. Jrgensen, and J. Olsen, Molecular Electronic-Structure Theory (Wiley, New York, 2000).
31. W. Smith and T. R. Forester, J. Mol. Graphics 14, 136 (1996). 10.1016/S0263-7855(96)00043-4 (Pubitemid 26372493)
32. B. Hammer, L. B. Hansen, and J. K. Nrskov, Phys. Rev. B 59, 7413 (1999). 10.1103/PhysRevB.59.7413
33. L. M. L. Daku, A. Vargas, A. Hauser, A. Fouqueau, and M. E. Casida, ChemPhysChem. 6, 1393 (2005). 10.1002/cphc.200400584 (Pubitemid 41008234)
34. M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. H. Jensen, S. Koseki, N. Matsunaga, K. A. Nguyen, S. J. Su, T. L. Windus, M. Dupuis, and J. A. Montgomery, J. Comput. Chem. 14, 1347 (1993). 10.1002/jcc.540141112
35. W. J. Stevens, H. Basch, and M. Krauss, J. Chem. Phys. 81, 6026 (1984). 10.1063/1.447604
36. W. J. Stevens, M. Krauss, H. Basch, and P. G. Jasien, Can. J. Chem. 70, 612 (1992). 10.1139/v92-085
37. The d exponent is 0.8.
38. T. Matsushita, T. Asada, and S. Koseki, J. Phys. Chem. C 111, 6897 (2007). 10.1021/jp0708796 (Pubitemid 46826455)
39. K. Pierloot and S. Vancoillie, J. Chem. Phys. 125, 124303 (2006). 10.1063/1.2353829 (Pubitemid 44488508)
40. W. H. Miller, B. A. Ruf, and Y.-T. Chang, J. Chem. Phys. 89, 6298 (1988). 10.1063/1.455395
41. J. C. Slater, Phys. Rev. 36, 57 (1930). 10.1103/PhysRev.36.57
42. W. J. Hehre, R. Ditchfield, R. F. Stewart, and J. A. Pople, J. Chem. Phys. 52, 2769 (1970). 10.1063/1.1673374
43. W. H. Press, S. A. Teukolsky, W. T. Vetterling, and B. P. Flannery, Numerical Recipes in Fortran 77 (Cambridge University Press, New York, 1992).
44. P.-O. Norrby and T. Liljefors, J. Comput. Chem. 19, 1146 (1998). 10.1002/(SICI)1096-987X(19980730)19:101146::AID-JCC43.0.CO;2-M
45. R. A. Palmer and T. S. Piper, Inorg. Chem. 5, 864 (1966). 10.1021/ic50039a034
46. U. W. Schmitt and G. A. Voth, J. Chem. Phys. 111, 9361 (1999). 10.1063/1.480032
47. F. Wang and G. A. Voth, J. Chem. Phys. 122, 144105 (2005). 10.1063/1.1881092 (Pubitemid 40858300)
48. O. Steinhauser, Mol. Phys. 45, 335 (1982). 10.1080/00268978200100281
49. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Oxford University Press, New York, 1991).
50. W. G. Hoover, Phys. Rev. A 31, 1695 (1985). 10.1103/PhysRevA.31.1695
51. A 125-ps run was also performed by averaging the forces of three electronic states. However, the simulation results discussed here were not considerably affected by it.
52. The same LJ parameters as in Ref. were used for the pseudoatom. A 400-ps production run was carried out from the single initial configuration.
53. E. F. Aziz, M. H. Rittmann-Frank, K. M. Lange, S. Bonhommeau, and M. Chergui, Nat. Chem. 2, 853 (2010). 10.1038/nchem.768
54. S. Dick, Zeitschrift für Kristallographie-New Crystal Structures 213, 356 (1998).
55. W. Gawelda, V.-T. Pham, R. M. van der Veen, D. Grolimund, R. Abela, M. Chergui, and C. Bressler, J. Chem. Phys. 130, 124520 (2009). 10.1063/1.3081884
56. W. Humphrey, A. Dalke, and K. Schulten, J. Mol. Graphics 14, 33 (1996). 10.1016/0263-7855(96)00018-5 (Pubitemid 26152973)