Density functional restricted-unrestricted approach for nonlinear properties: Application to electron paramagnetic resonance parameters of square planar copper complexes

Journal of Chemical Physics

Volumn 129, Issue 6, 2008, Pages

  Rinkevicius, Zilvinas ^a   De Almeida, Katia Julia ^a   Vahtras, Olav ^a  

^a ROYAL INSTITUTE OF TECHNOLOGY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

CHLORINE COMPOUNDS; COMPUTATION THEORY; COPPER; COPPER COMPOUNDS; DENSITY FUNCTIONAL THEORY; ELECTRON RESONANCE; ERROR ANALYSIS; ISOMERS; MAGNETIC RESONANCE; MAGNETISM; MATHEMATICAL OPERATORS; PARAMAGNETIC MATERIALS; PARAMAGNETIC RESONANCE; PARAMAGNETISM; PHOTORESISTS; POLARIZATION; RESONANCE; SPIN POLARIZATION; TENSORS;

COMPUTATIONAL SCHEMES; COPPER II COMPLEXES; DENSITY-FUNCTIONAL; ELECTRON PARAMAGNETIC RESONANCE; ELECTRONIC G-TENSORS; EXCHANGE-CORRELATION FUNCTIONAL; EXPECTATION VALUES; HYPERFINE COUPLING CONSTANTS; HYPERFINE COUPLINGS; LINEAR RESPONSE; MOLECULAR PROPERTIES; NON-LINEAR PROPERTIES; QUADRATIC RESPONSE; SPIN HAMILTONIAN PARAMETERS; SPIN POLARIZATIONS; ZERO-ORDER;

SPIN DYNAMICS;

COPPER;

ARTICLE; CHEMISTRY; ELECTRON; ELECTRON SPIN RESONANCE; QUANTUM THEORY; REPRODUCIBILITY; STATISTICAL MODEL;

COPPER; ELECTRON SPIN RESONANCE SPECTROSCOPY; ELECTRONS; LINEAR MODELS; QUANTUM THEORY; REPRODUCIBILITY OF RESULTS;

EID: 49749116813     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2964102     Document Type: Article

References (69)

1. F. Neese, Curr. Opin. Chem. Biol. 7, 125 (2003).
2. S. Patchkovskii and G. Schreckenbach, in Calculation of NMR and EPR Parameters: Theory and Applications, edited by, M. Kaupp, M. Bühl, and, V. G. Malkin, (Wiley-VCH, Weinheim, 2004).
3. M. L. Manzarová, in Calculation of NMR and EPR Parameters: Theory and Applications, edited by, M. Kaupp, M. Bühl, and, V. G. Malkin, (Wiley-VCH, Weinheim, 2004).
4. F. Neese, J. Chem. Phys. 115, 11080 (2003).
5. M. Kaupp, R. Reviakine, O. L. Malkina, A. Arbuznikov, B. Schimmelpfenning, and V. G. Malkin, J. Comput. Chem. 23, 794 (2002).
6. F. Neese, Magn. Reson. Chem. 42, S187 (2004).
7. A. V. Arbuznikov, M. Kaupp, V. G. Malkin, R. Reviakine, and O. L. Malkina, Phys. Chem. Chem. Phys. 4, 5467 (2002).
8. S. Kossmann, B. Kirchner, and F. Neese, Mol. Phys. 105, 2049 (2007).
9. J. Baker, A. Scheiner, and J. Andzelm, Chem. Phys. Lett. 216, 380 (1993).
10. J. A. Pople, P. M. W. Gill, and N. C. Handy, Int. J. Quantum Chem. 56, 303 (1995).
11. J. Wang, A. D. Becke, and V. H. Smith, Jr., J. Chem. Phys. 102, 3477 (1995).
12. J. M. Wittbrodt and H. B. Schlegel, J. Chem. Phys. 105, 6574 (1996).
13. J. Grafenstein and D. Cremer, Mol. Phys. 99, 981 (2001).
14. A. J. Cohen, D. J. Tozer, and N. C. Handy, J. Chem. Phys. 126, 214104 (2007).
15. I. Theophilou, S. Thanos, and A. K. Theophilou, J. Chem. Phys. 127, 234103 (2007).
16. Z. Rinkevicius, L. Telyatnyk, O. Vahtras, and H. Ågren, J. Chem. Phys. 121, 7614 (2004).
17. C. I. Oprea, L. Telyatnyk, Z. Rinkevicius, O. Vahtras, and H. Ågren, J. Chem. Phys. 124, 174103 (2006).
18. Z. Rinkevicius, I. Tunell, P. Salek, O. Vahtras, and H. Ågren, J. Chem. Phys. 119, 34 (2003).
19. B. Fernandez, P. Jörgensen, J. Byberg, J. Olsen, T. Helgaker, and H. J. Aa. Jensen, J. Chem. Phys. 97, 3412 (1992).
20. J. E. Harriman, Theoretical Foundations of Electron Spin Resonance (Academic, New York, 1978).
21. F. Neese and E. I. Solomon, in Magnetoscience-From Molecules to Materials, edited by, M. Drillon, and, J. S. Moller, (Wiley, New York, 2002).
22. Z. Rinkevicius, L. Telyatnyk, P. Salek, O. Vahtras, and H. Ågren, J. Chem. Phys. 119, 10489 (2003).
23. P. Manninen, PhD. thesis, University of New Oulu, Oulu, Finland, 2004.
24. C. P. Keijzers and E. DeBoer, J. Chem. Phys. 57, 1277 (1972).
25. F. Neese, J. Chem. Phys. 118, 3939 (2003).
26. A. V. Arbuznikov, J. Vaara, and M. Kaupp, J. Chem. Phys. 120, 2127 (2004).
27. K. J. de Almeida, Z. Rinkevicius, H. W. Hugosson, A. C. Ferreira, and H. Ågren, Chem. Phys. 332, 176 (2007).
28. C. Remenyi, R. Reviakine, A. V. Arbuznikov, J. Vaara, and M. Kaupp, J. Phys. Chem. A 108, 5026 (2004).
29. H. Bolvin, ChemPhysChem 7, 1575 (2006).
30. S. Vancoillie, P. Å. Malmqvist, and K. Pierloot, ChemPhysChem 8, 1803 (2007).
31. S. Vancoillie and K. Pierloot, J. Phys. Chem. A 112, 4011 (2008).
32. Z. Rinkevicius, L. Telyatnyk, P. Salek, O. Vahtras, and H. Ågren, J. Chem. Phys. 121, 7614 (2004).
33. B. A. HeΒ, C. M. Marian, U. Wahlgren, and O. Gropen, J. Chem. Phys. 251, 365 (1996).
34. A. V. Luzanov, E. N. Babich, and V. V. Ivanov, J. Mol. Struct.: THEOCHEM 311, 211 (1994).
35. F. Neese, Inorg. Chim. Acta 181, 337C (2002).
36. W. Kutzelnigg, U. Fleischer, and M. Schindler, in NMR Basic Principles and Progress, edited by, P. Diehl, E. Fluck, H. Günther, and, R. Kosfeld, (Springer, Heidelberg, 1990), Vol. 23.
37. S. Huzinaga, Approximate Atomic Functions (University of Alberta, Edmonton, 1971).
38. A. D. Becke, Phys. Rev. A 38, 3098 (1988).
39. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
40. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
41. S. J. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 200 (1980).
42. R. K. Szilagyi, M. Metz, and E. I. Solomon, J. Phys. Chem. A 106, 2994 (2002).
43. A. D. Becke, J. Chem. Phys. 98, 1372 (1993).
44. E. I. Solomon, R. K. Szilagyi, S. G. DeBeer, and L. Basumallick, Chem. Rev. (Washington, D.C.) 104, 419 (2004).
45. X. M. Ren, Z. P. Ni, S. Noro, T. Akutagawa, S. Nishihara, T. Nakamura, Y. X. Sui, and Y. Song, Cryst. Growth Des. 6, 2530 (2006).
46. S. Vijaya and P. T. Manoharan, Inorg. Chem. 20, 1304 (1981).
47. J. P. Perdew, Phys. Rev. B 33, 8822 (1986).
48. T. J. Lee and D. Jayatilaka, Chem. Phys. Lett. 201, 1 (1993).
49. A. Schaefer, C. Huber, and R. Ahlrichs, J. Chem. Phys. 100, 5829 (1994).
50. A. I. Matesanz, J. M. Ṕrez, P. Navarro, J. M. Morento, E. Calacio, and P. Souza, J. Inorg. Biochem. 76, 29 (1999).
51. DALTON, Release 2.0, a molecular electronic structure program, 2005; http://www.kjemi.uio.no/software/dalton/dalton.html
52. M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. J. Jensen, S. Koseki, N. Matsunaga, K. A. Nguyen, S. Su, T. L. Windus, M. Dupuis, and J. A. Montgomery, J. Comput. Chem. 14, 1347 (1993).
53. F. Mazzi, Acta Crystallogr. 8, 137 (1955).
54. P. C. Lebrun, W. D. Lyon, and H. A. Kuska, J. Crystallogr. Spectrosc. Res. 16, 889 (1986).
55. K. W. Plumlee, B. M. Hoffman, and J. A. Ibers, J. Chem. Phys. 63, 1926 (1975).
56. H. C. Freeman, M. R. Snow, I. Nitta, and K. Tomita, Acta Crystallogr. 17, 1463 (1964).
57. R. P. Hammond, D. J. Chesnut, and J. A. Zubieta, J. Solid State Chem. 158, 55 (2001).
58. A. Gleizes, F. Maury, and J. Galy, Inorg. Chem. 19, 2074 (1980).
59. M. Bonamico, G. Dessy, A. Mungnoli, A. Vaciago, and L. Zambonelli, Acta Crystallogr. 19, 886 (1965).
60. M. R. Tyalor, J. P. Pickworth Glusker, E. J. Gabe, and J. A. Minkin, Bioinorg Chem. 3, 189 (1974).
61. H. J. Scholl and J. Hütterman, J. Phys. Chem. 96, 9684 (1992).
62. F. A. Walker, H. Sigel, and D. B. McCormick, Inorg. Chem. 11, 2756 (1972).
63. I. Adato and I. Eliezer, J. Chem. Phys. 54, 1472 (1971).
64. G. Teschmita, P. Straucha, A. Barthelb, J. Reinholdb, and R. Kirmse, Inorg. Chim. Acta 298, 94 (2000).
65. F. Neese, Int. J. Quantum Chem. 83, 104 (2001).
66. A. H. Maki and B. R. McGarvey, J. Chem. Phys. 29, 31 (1958).
67. R. Kirmse, J. Stach, W. Dietzsch, and E. Hoyer, Inorg. Chim. Acta 26, L53 (1978).
68. C. P. Keijzers and D. Snaathorst, Chem. Phys. Lett. 69, 348 (1980).
69. W. E. Blumberg and J. Peisach, J. Chem. Phys. 49, 1793 (1968).