The role of Hartree-Fock exchange in the simulation of X-ray absorption spectra: A study of photoexcited [Fe(bpy)3 ]2+

Chemical Physics Letters

Volumn 580, Issue , 2013, Pages 179-184

  Capano, G ^a   Penfold, T J ^a,b   Besley, N A ^c   Milne, C J ^b   Reinhard, M ^a   Rittmann Frank, H ^a   Glatzel, P ^d   Abela, R ^b   Rothlisberger, U ^a   Chergui, M ^a   Tavernelli, I ^a  

^a EPFL   (Switzerland)

^b PAUL SCHERRER INSTITUTE   (Switzerland)

^c UNIVERSITY OF NOTTINGHAM   (United Kingdom)

^d EUROPEAN SYNCHROTRON RADIATION FACILITY   (France)

Author keywords

[No Author keywords available]

Indexed keywords

3D TRANSITION; ABSOLUTE ERROR; CONFIGURATION INTERACTION SINGLES; EDGE SPECTRA; EXCHANGE-CORRELATION FUNCTIONALS; HARTREE-FOCK EXCHANGES; TIME DEPENDENT DENSITY FUNCTIONAL THEORY; X-RAY ABSORPTION SPECTRUM;

X RAY ABSORPTION;

MOLECULAR PHYSICS;

EID: 84880918847     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2013.06.060     Document Type: Article

References (48)

1. C. Bressler, R. Abela, and M. Chergui Zeitschrift Fur Kristallographie 223 2008 308
2. T.J. Penfold, C.J. Milne, and M. Chergui Advances in Chemical Physics 153 2013 1
3. T.J. Penfold, S. Karlsson, G. Capano, F.A. Lima, J. Rittmann, M. Reinhard, H. Rittmann-Frank, O. Braem, E. Baranoff, R. Abela, I. Tavernelli, U. Rothlisberger, C.J. Milne, and M. Chergui Journal of Physical Chemistry A 117 22 2013 4591
4. V.T. Pham, T.J. Penfold, R.M. van der Veen, F.A. Lima, A. el Nahhas, S.L. Johnson, P. Beaud, R. Abela, C. Bressler, I. Tavernelli, C.J. Milne, and M. Chergui Journal of the American Chemical Society 133 2011 12740
5. M. Nooijen, and R.J. Bartlett Journal of Chemical Physics 102 1995 6735
6. F.A. Asmuruf, and N.A. Besley Chemical Physics Letters 463 2008 267
7. M. Stener, G. Fronzoni, and M. de Simone Chemical Physics Letters 373 2003 115
8. I. Josefsson, K. Kunnus, S. Schreck, A. Föhlisch, F. de Groot, P. Wernet, and M. Odelius Journal of Physical Chemistry Letters 3 2012 3565
9. M.E. Casida, and M. Huix-Rotllant Annual Review of Physical Chemistry 63 2012 287
10. S. Hirata, and M. Head-Gordon Chemical Physics Letters 314 1999 291
11. S. DeBeer-George, T. Petrenko, and F. Neese Journal of Physical Chemistry A 112 2008 12936
12. A. Dreuw, J.L. Weisman, and M. Head-Gordon Journal of Chemical Physics 119 6 2003 2943
13. CA Ullrich, Time-dependent density-functional theory, Oxford Graduate Texts, 2011.
14. R. Van Leeuwen, and E.J. Baerends Physical Review A 49 1994 2421
15. N.A. Besley, and F.A. Asmuruf Physical Chemistry Chemical Physics 12 2010 12024
16. S. Debeer-George, T. Petrenko, and F. Neese Inorganica Chimica Acta 361 2008 965
17. A.J. Atkins, C.R. Jacob, and M. Bauer Chemistry: A European Journal 18 2013 7021
18. A. Dreuw, J.L. Weisman, and M. Head-Gordon Journal of Chemical Physics 119 2003 2943
19. T. Yanai, D. Tew, and N. Handy Chemical Physics Letters 393 2004 51
20. O.A. Vydrov, and G.E. Scuseria Journal of Chemical Physics 125 2006 234109
21. J.W. Song, S. Tokura, and T. Sato Journal of Chemical Physics 127 2007 154109
22. N.A. Besley, M.J.G. Peach, and D.J. Tozer Physical Chemistry Chemical Physics 11 2009 10350
23. N.A. Besley, and A. Noble Journal of Physical Chemistry C 111 2007 3333
24. A. Cannizzo, C.J. Milne, C. Consani, W. Gawelda, Ch. Bressler, F. van Mourik, and M. Chergui Coordination Chemistry Reviews 254 2010 2677
25. W. Gawelda, V.T. Pham, M. Benfatto, Y. Zaushitsyn, M. Kaiser, D. Grolimund, S.L. Johnson, R. Abela, A. Hauser, C. Bressler, and M. Chergui Physical Review Letters 98 2007 057401
26. W. Gawelda, V.T. Pham, R.M. van der Veen, D. Grolimund, R. Abela, M. Chergui, and C. Bressler Journal of Chemical Physics 130 2009 124520
27. E.F. Aziz, M.H. Rittmann-Frank, K.M. Lange, S. Bonhommeau, and M. Chergui Nature Chemistry 2 2010 853
28. H. Cho, M.L. Strader, K. Hong, L. Jamula, E.M. Gullikson, T.K. Kim, F. de Groot, J.K. McCusker, R.W. Schoenlein, and N. Huse Faraday Discussions 157 2012 463
29. F. Neese Wiley Interdisciplinary Reviews: Computational Molecular Science 2 2012 73
30. D. Maganas, M. Roemelt, M. Haevecker, A. Trunschke, A.K. Gericke, R. Schlogl, and F. Neese Physical Chemistry Chemical Physics 15 2013 7260
31. M. Roemelt, and F. Neese Journal of Physical Chemistry A 117 2013 3069
32. M. Roemelt, D. Maganas, S. DeBeer, and F. Neese Journal of Chemistry Physics 138 2013 204101
33. Y. Shao Physical Chemistry Chemical Physics 8 27 2006 3172
34. M. Reiher, and A. Wolf Journal of Chemical Physics 121 2004 2037
35. F.A. Lima, C.J. Milne, D.C.V. Amarasinghe, M.H. Rittmann-Frank, R.M. van der Veen, M. Reinhard, V.T. Pham, S. Karlsson, S.L. Johnson, D. Grolimund, C. Borca, T. Huthwelker, M. Janousch, F. van Mourik, R. Abela, and M. Chergui Review of Scientific Instruments 82 2011 063111
36. P.J. Stephens, F.J. Devlin, C.F. Chabalowski, and M.J. Frisch Journal of Physical Chemistry 98 1994 11623
37. A.D. Becke Physical Review A 38 1988 3098
38. C.L. Lee, W. Yang, and R.G. Parr Physical Review B 37 1988 785
39. S.H. Vosko, L. Wilk, and M. Nusair Canadian Journal of Physics 58 1980 1200
40. N.A. Besley, and D. Robinson Faraday Discussions 148 2010 55
41. F. Neese, T. Petrenko, D. Ganyushin, and G. Olbrich Coordination Chemistry Reviews 251 2007 288
42. P. Glatzel, and U. Bergmann Coordination Chemistry Reviews 249 2005 65
43. A.J. Atkins, M. Bauer, C.R. Jacob, Physical Chemistry Chemical Physics. http://dx.doi.org/10.1039/c3cp50999k.
44. L.M. Lawson-Daku, A. Vargas, A. Hauser, A. Fouqueau, and M.E. Casida Chemphyschem 6 2005 1393
45. M. Roemelt, M.A. Beckwith, C. Duboc, M.N. Collomb, F. Neese, and S. DeBeer Inorganic Chemistry 51 2012 680
46. J.N. Harvey Annual Reports Section C (Physical Chemistry) 102 2006 203
47. M. Reiher, O. Salomon, and B. Artur Hess Theoretical Chemistry Accounts 107 2001 48
48. S. Bernadotte, A.J. Atkins, and C.R. Jacob Journal of Chemical Physics 137 2012 204106