Relativistic effects on the topology of the electron density

Journal of Chemical Theory and Computation

Volumn 3, Issue 6, 2007, Pages 2182-2197

  Eickerling, Georg ^a   Mastalerz, Remigius ^a   Herz, Verena ^b   Scherer, Wolfgang ^b   Himmel, Hans Jörg ^c   Reiher, Markus ^a  

^a ETH ZURICH   (Switzerland)

^b UNIVERSITY OF AUGSBURG   (Germany)

^c UNIVERSITY OF HEIDELBERG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 36649021999     PISSN: 15499618     EISSN: None     Source Type: Journal    
DOI: 10.1021/ct7001573     Document Type: Article

References (84)

1. Hinze, J.; Jaffé, H. H. J. Am. Chem. Soc. 1962, 84, 540-546.
2. Hinze, J.; Jaffé, H. H. Can. J. Chem. 1963, 41, 1315-1328.
3. Hinze, J.; Jaffé, H. H. J. Phys. Chem. 1963, 67, 1501-1506.
4. Mulliken, R. S. J. Chem. Phys 1934, 2, 782-793.
5. Parr, R. G. J. Chem. Phys 1978, 68, 3801-3807.
6. Bader, R. Atoms in Molecules; Clarendon Press: Oxford, 1990.
7. Geerlings, P.; DeProft, F.; Langenaeker, W. Chem. Rev. 2003, 103, 1793-1873.
8. Ayers, P. Faraday Discuss. 2007, 135, 161-190.
9. Zuo, J. M.; Kim, M.; O'Keeffe, M.; Spence, J. C. H. Nature 1999, 401, 49-52.
10. Hansen, N. K.; Coppens, P. Acta Crystallogr., Sect. A: Found. Crystallogr. 1978, 34, 909-921.
11. Coppens, P. X-Ray Charge Densities and Chemical Bonding; Oxford University Press: Oxford, New York, 1997.
12. Gatti, C. Z. Kristallogr. 2005, 220, 399-457.
13. Tsirelson, V. G.; Ozerov, R. P. Electron Density and Bonding in Crystals; Institute of Physics Publishing: Bristol, 1996.
14. Koritsanszky, T. S.; Coppens, P. Chem. Rev. 2001, 101, 1583-1627.
15. Coppens, P.; Volkov, A. Acta Crystallogr., Sect. A: Found. Crystallogr. 2004, A60, 357-364.
16. Scherer, W.; McGrady, G. S. Angew. Chem., Int. Ed. 2004, 43, 1782-1806.
17. Scherer, W.; Sirsch, P.; Shorokhov, D.; Tafipolsky, M.; McGrady, G. S.; Gullo, E. Chem. Eur. J. 2003, 9, 6057-6070.
18. Byetheway, I.; Gillespie, R. J.; Tang, T. H.; Bader, R. F. W. Inorg. Chem. 1995, 34, 2407-2414.
19. Reisinger, A.; Trapp, N.; Krossing, I.; Altmannshofer, S.; Herz, V.; Presnitz, M.; Scherer, W. Angew. Chem. 2007, in press.
20. Stevens, E. D.; Coppens, P. Acta Crystallogr., Sect. A: Found. Crystallogr. 1976, 32, 915-917.
21. Schwerdtfeger, P. Relativistic Electronic Structure Theory. Part I. Fundamentals; Elsevier: Amsterdam, 2002.
22. Schwerdtfeger, P. Relativistic Electronic Structure Theory. Part II. Applications; Elsevier: Amsterdam, 2004.
23. Hess, B. A. Relativistic Effects in Heavy-Element Chemistry and Physics; Wiley: Chichester, 2003.
24. Hebben, N.; Himmel, H.-J.; Eickerling, G.; Herrmann, C.; Reiher, M.; Herz, V.; Presnitz, M.; Scherer, W. Chem. Eur. J. 2007, DOI: 10.1002/chem.200700885.
25. Kohout, M.; Savin, A.; Preuss, H. J. Chem. Phys. 1991, 95, 1928-1942.
26. Reiher, M.; Hinze, J. Four-component ab initio Methods for Electronic Structure Calculations of Atoms, Molecules and Solids. In Relativistic Effects in Heavy-Element Chemistry and Physics; Wiley-VCH: Weinheim, 2003; pp 61-88.
27. Reiher, M.; Wolf, A.; Hess, B. A. Relativistic Quantum Chemistry: From quantum electrodynamics to quasi-relativistic methods. In Handbook of Theoretical and Computational Nanotechnology; Rieth, M., Schommers, W., Eds.; 2006; Vol. 1, pp 401-444.
28. Chang, C.; Pelissier, M.; Durand, P. Phys. Scr. 1986, 34, 394-404.
29. van Lenthe, E.; Baerends, E.-J.; Snijders, J. G. J. Chem. Phys. 1993, 99, 4597-4610.
30. van Lenthe, E.; Baerends, E.-J.; Snijders, J. G. J. Chem. Phys. 1994, 101, 9783-9792.
31. Douglas, M.; Kroll, N. M. Ann. Phys. 1974, 82, 89-155.
32. Hess, B. A. Phys. Rev. A 1986, 33, 3742-3748.
33. Wolf, A.; Reiher, M.; Hess, B. A. J. Chem. Phys. 2002, 117, 9215-9226.
34. Reiher, M. Theor. Chem. Acc. 2006, 116, 241-252.
35. Reiher, M.; Wolf, A. J. Chem. Phys. 2004, 121, 2037-2047.
36. Barysz, M.; Sadlej, A. J. J. Chem. Phys. 2002, 116, 2696-2704.
37. Ilias, M.; Saue, T. J. Chem. Phys. 2007, 126, 064102.
38. Bader, R. F. W.; Slee, T. S.; Cremer, D.; Kraka, E. J. Am. Chem. Soc. 1983, 105, 5061-5068.
39. Scherer, W.; Eickerling, G.; Shorokhov, D.; Gullo, E.; McGrady, G. S.; Sirsch, P. New J. Chem. 2006, 30, 309-312.
40. Cioslowski, J.; Karwowski, J. Fundamentals of Molecular Similarity; Kluwer Academic: New York, 2001.
41. Bader, R. F. W.; MacDougall, P. J.; Lau, C. D. H. J. Am. Chem. Soc. 1984, 106, 1594-1605.
42. Bader, R. F.; Essén, H. J. Chem. Phys. 1984, 80, 1943-1960.
43. Sagar, R. P.; Ku, A. C. T.; Smith, V. H., Jr. J. Chem. Phys. 1988, 88, 4367-4374.
44. Shi, Z.; Boyd, J. R. J. Chem. Phys. 1988, 88, 4375-4377.
45. Chan, W.-T.; Hamilton, I. P. J. Chem. Phys. 1998, 108, 2473-2485.
46. Bader, R. F. W.; Gillespie, R. J.; Martin, F. Chem. Phys. Lett. 1998, 290, 488-494.
47. Ahlrichs, R.; Bär, M.; Häser, M.; Horn, H.; Klömel, C. Chem. Phys. Lett. 1989, 162, 165-169.
48. Becke, A. D. Phys. Rev. A 1988, 38, 3098-3100.
49. Perdew, J. P. Phys. Rev. B 1986, 33, 8822-8824.
50. Dolg, M.; Wedig, U.; Stoll, H.; Preuss, H. J. Chem. Phys. 1987, 86, 866-872.
51. Andrae, D.; Haeussermann, U.; Dolg, M.; Stoll, H.; Preuss, H. Theor. Chim. Acta 1990, 77, 123-141.
52. ADF2006.01, SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands. http://www.scm.com (accessed November 2006).
53. te Velde, G.; Bickelhaupt, F.; van Gisbergen, S.; Guerra, C. F.; Baerends, E.; Snijders, J.; Ziegler, T. J. Comput. Chem. 2001, 22, 931-967.
54. Jensen, H. J. Aa; Saue, T.; Visscher, L. with contributions from Bakken, V.; Eliav, E.; Enevoldsen, T.; Fleig, T.; Fossgaard, O.; Helgaker, T.; Laerdahl, J.; Larsen, C. V.; Norman, P.; Olsen, J.; Pernpointner, M.; Pedersen, J. K.; Ruud, K.; Salek, P.; van Stralen, J. N. P.; Thyssen, J.; Visser, O.; Winther, T. Dirac, a relativistic ab initio electronic structure program, Release DIRAC04.0 (2004); http://dirac-.chem.sdu.dk (accessed September 2005).
55. Saue, T.; Faegri, K.; Helgaker, T.; Gropen, O. Mol. Phys. 1997, 91, 937-950.
56. Saue, T.; Helgaker, T. J. Comput. Chem. 2002, 23, 814-823.
57. Dirac, P. A. M. Proc. Camb. Phil. Soc. 1930, 26, 376-385.
58. Vosko, S. J.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200-1211.
59. Dyall, K. G. Theor. Chem. Acc. 2007, 117, 483-489.
60. Dyall, K. G. Theor. Chem. Acc. 2004, 112, 403-409.
61. Pou-Amerigo, R.; Merchan, M.; Nebotgil, I.; Widmark, P. O.; Roos, B. O. Theor. Chim. Acta 1995, 92, 149-181.
62. Partridge, H. J. Chem. Phys. 1989, 90, 1043-1047.
63. Dunning, T. H. J. Chem. Phys. 1989, 90, 1007-1023.
64. Werner, H.-J.; Knowles, P. J.; Lindh, R.; Schütz, M. et al. Molpro 2006.2, a package of ab initio programs.
65. Reiher, M.; Wolf, A. J. Chem. Phys. 2004, 121, 10945-10956.
66. Katan, C.; Rabiller, P.; Lecomte, C.; Guezo, M.; Oison, V.; Souhassou, M. J. Appl. Crystallogr. 2003, 36, 65-73.
67. Wolfram Research, Inc. Mathematica Version 5.2; Wolfram Research, Inc.: Champaign, IL, 2005.
68. Presnitz, M.; Mayer, F.; Herz, V.; Eickerling, G.; Scherer, W. "calc.lap.nb", Universität Augsburg (Lehrstuhl CPM), 2007 Mathematica Script for the Processing of Volume Data (Calculation of the Laplacian Field).
69. Reiher, M. Ph.D. Thesis, University of Bielefeld, 1998.
70. Andrae, D.; Reiher, M.; Hinze, J. Int. J. Quantum Chem. 2000, 76, 473-499.
71. Pörschke, K. R.; Yi-Hung, T.; Krüger, C. Angew. Chem., Int. Ed. Engl. 1985, 24, 323-324.
72. Pilme, J.; Silvi, B.; Alikhani, M. E. J. Phys. Chem. A 2005, 109, 10028-10037.
73. Schager, F.; Bonrath, W.; Pörschke, K. R.; Kessler, M.; Krüger, C.; Seevogel, K. Organometallics 1997, 16, 4276-4286.
74. Massera, C.; Frenking, G. Organometallics 2003, 22, 2758-2765.
75. Coppens, P. Acta Crystallogr., Sect. A: Found. Crystallogr. 1984, A40, 184-195.
76. Benabicha, F.; Pichon-Pesme, V.; Jelsch, C.; Lecomte, C.; Khmou, A. Acta Crystallogr., Sect. B: Struct. Sci. 2000, B56, 155-165.
77. Dittrich, B.; Flaig, R.; Koritsanszky, T.; Krane, H.-G.; Morgenroth, W.; Luger, P. Chem. Eur. J. 2000, 6, 2582-2589.
78. Scherer, W.; Eickerling, G.; Tafipolsky, M.; McGrady, G. S.; Sirsch, P.; Chatterton, N. P. Chem. Commun. (Cambridge) 2006, 2986-2988.
79. Rohrmoser, B.; Eickerling, G.; Presnitz, M.; Scherer, W.; Eyert, V.; Hoffmann, R.-D.; Rodewald, U. C.; Vogt, C.; Pöttgen, R. J. Am. Chem. Soc. 2007, 129, 9356-9365.
80. Gatti, C.; McDougall, P. J.; Bader, R. W. F. J. Chem. Phys. 1987, 88, 3792-3804.
81. Shi, Z.; Boyd, J. J. Chem. Phys. 1988, 88, 4375-4377.
82. McGrady, G. S.; Haaland, A.; Verne, H. P.; Volden, H. V.; Downs, A. J.; Shorokhov, D.; Eickerling, G.; Scherer, W. Chem. Eur. J. 2005, 11, 4921-4934.
83. Volkov, A.; Abramov, Y.; Coppens, P.; Gatti, C. Acta Crystallogr., Sect. A: Found. Crystallogr. 2000, A56, 332-339.
84. Henn, J.; Ilge, D.; Leusser, D.; Stalke, D.; Engels, B. J. Phys. Chem. A 2004, 108, 9442-9452.