Relativistic effects on magnetic resonance parameters and other properties of inorganic molecules and metal complexes

Challenges and Advances in Computational Chemistry and Physics

Volumn 10, Issue , 2010, Pages 521-598

  Autschbach, Jochen ^a  

^a UNIVERSITY AT BUFFALO   (United States)

Author keywords

Absorption spectra; Chemical shift; Dipole moment; Electric field gradient; Electron paramagnetic resonance; g tensor; Hyperfine tensor; Molecular response properties; Nuclear magnetic resonance; Nuclear quadrupole coupling; Polarizability; Relativistic effects; Spin orbit coupling

Indexed keywords

EID: 85073168071     PISSN: 25424491     EISSN: 25424483     Source Type: Book Series    
DOI: 10.1007/978-1-4020-9975-5_12     Document Type: Chapter

References (258)

1. Wolff, S.K., Ziegler, T., van Lenthe, E., Baerends, E.J.: J. Chem. Phys. 110, 7689 (1999)
2. Bouten,R., Baerends, E.J., van Lenthe, E., Visscher, L., Schreckenbach, G., Ziegler, T.: 104, 5600 (2000)
3. Autschbach, J., Zurek, E.: J. Phys. Chem. A 107, 4967 (2003)
4. Autschbach, J., Ziegler, T.: J. Chem. Phys. 113, 936 (2000)
5. Autschbach, J., Ziegler, T.: J. Chem. Phys. 113, 9410 (2000)
6. van Lenthe, E., Wormer, P.E.S., van der Avoird, A.: J. Chem. Phys. 107, 2488 (1997)
7. van Lenthe, E., van der Avoird, A., Wormer, P.E.S.: J. Chem. Phys. 108, 4783 (1998)
8. Wu, K., Li, J., Lin, C.: Chem. Phys. Lett. 388, 353 (2004)
9. van Lenthe, E., Baerends, E.J.: J. Chem. Phys. 112, 8279 (2000)
10. Wang, F., Ziegler, T., Van Lenthe, E., Van Gisbergen, S., Baerends, E.J.: J. Chem. Phys. 122, 204103 (2005)
11. McWeeny, R.: Methods of Molecular Quantum Mechanics, 2nd edn. Academic Press, London (1992)
12. a) Autschbach, J., Ziegler, T.: In: D.M. Grant, R.K. Harris (eds.) Encyclopedia of Nuclear Magnetic Resonance, Volume 9, pp. 306–323. Wiley, Chichester (2002) b) Autschbach, J., Zheng, S., Ann. Rep. NMR Spectrosc., Volume 67, pp. 1–95, (2009)
13. Bethe, H.A., Salpeter, E.E.: Quantum Mechanics of One and Two Electron Atoms. Springer, Berlin (1957)
14. Romero, R.H., Aucar, G.A.: Int. J. Mol. Sci. 3, 914 (2002)
15. Romero, R.H., Aucar, G.A.: Phys. Rev. A 65, 053411 (2002)
16. Moss, R.E.: Advanced Molecular Quantum Mechanics. Chapman and Hall, London (1973)
17. Sadlej, A.J.: In: B.O. Roos (ed.) Lecture Notes in Chemistry II, Lecture Notes in Chemistry, Volume 64, pp. 203–230. Springer, Berlin (1994)
18. Almlöf, J., Gropen, O.: In: K.B. Lipkowitz, D.B. Boyd (eds.) Reviews in Computational Chemistry, Volume 8, Chap. 4, pp. 203–244. VCH Publishers, New York (1996)
19. Hess, B.A.: In: P. von Ragué Schleyer (ed.) Encyclopedia of Computational Chemistry, pp. 2499–2508. Wiley, Chichester (1998)
20. Okada, S., Shinada, M., Matsuoka, O.: J. Chem. Phys. 93, 5013 (1990)
21. Kellö, V., Sadlej, A.J.: Int. J. Quantum Chem. 68, 159 (1998)
22. Schwarz, W.H.E.: In: Z.B. Masic (ed.) The Concept of the Chemical Bond, Volume 2, pp. 559–643. Springer, Berlin (1990)
23. Barysz, M., Sadlej, A.J.: J. Mol. Struct. (THEOCHEM) 573, 181 (2001)
24. Barysz, M., Sadlej, A.J.: J. Chem. Phys. 116, 2696 (2002)
25. Ilias, M., Saue, T.: J. Chem. Phys. 126, 064102 (2007)
26. Pauli, W.: Handbuch der Physik, volume 5. Springer, Berlin (1958)
27. Morrison, J.D., Moss, R.E.: Mol. Phys. 41, 491 (1980)
28. Moss, R.E., Trivedi, H.P.: Mol. Phys. 38, 1611 (1979)
29. van Lenthe, E., Baerends, E.J., Snijders, J.G.: J. Chem. Phys. 99, 4597 (1993)
30. Chang, C., Pelissier, M., Durand, M.: Phys. Scr. 34, 394 (1986)
31. Philipsen, P.H.T., van Lenthe, E., Snijders, J.G., Baerends, E.J.: Phys. Rev. B 56, 13556 (1997)
32. Dyall, K., van Lenthe, E.: J. Chem. Phys. 111, 1366 (1999)
33. Filatov, M., Cremer, D.: J. Chem. Phys. 120, 11407 (2004)
34. Wolf, A., Reiher, M., Hess, B.A.: J. Chem. Phys. 117, 9215 (2002)
35. Malkin, I., Malkina, O.L., Malin, V.G.: Chem. Phys. Lett. 361, 231 (2002)
36. Fukuda, R., Hada, M., Nakatsuji, H.: J. Chem. Phys. 118, 1015 (2003)
37. Fukuda, R., Hada, M., Nakatsuji, H.: J. Chem. Phys. 118, 1027 (2003)
38. Melo, J.I., Ruiz de Azúa, M.C., Peralta, J.E., Scuseria, G.E.: J. Chem. Phys. 123, 204112 (2005)
39. Malkin, I., Malkina, O.L., Malkin, V.G., Kaupp, M.: J. Chem. Phys. 123, 244103 (2005)
40. Kudo, K., Fukui, H.: J. Chem. Phys. 123, 114102 (2005)
41. Rutkowski, A.: J. Phys. B 19, 149 (1986)
42. Kutzelnigg, W.: Z. Phys. D. 11, 15 (1989)
43. Kutzelnigg, W.: J. Comput. Chem. 20, 1199 (1999)
44. Hennum, A.C., Klopper, W., Helgaker, T.: J. Chem. Phys. 115, 7356 (2001)
45. Schwerdtfeger, P., Brown, J.R., Laerdahl, J.K., Stoll, H.: J. Chem. Phys. 113, 7110 (2000)
46. Van de Walle, C.G., Blöchl, P.E.: Phys. Rev. B 47, 4244 (1993)
47. Pickard, C.J., Mauri, F.: Phys. Rev. B 63, 245101 (2001)
48. Malkina, O.L., Schimmelpfennig, B., Kaupp, M., Hess, B.A., Chandra, P., Wahlgren, U., Malkin, V.G.: Chem. Phys. Lett. 296, 93 (1998)
49. Epstein, S.T.: The Variation Method in Quantum Chemistry. Academic Press, New York (1974)
50. Gauss, J.: In: J. Grotendorst (ed.) Modern Methods and Algorithms of Quantum Chemistry, NIC, Volume 3, pp. 541–592. John von Neumann Institute for Computing, Jülich (2000)
51. King, H.F., Komornicki, A.: J. Chem. Phys. 84, 5645 (1986)
52. Hellmann, H.: Z. Phys. 85, 180 (1933)
53. Pyykkö, P.: Theor. Chem. Acc. 103, 214 (2000)
54. Christiansen, O., Jørgensen, P., Hättig, C.: Int. J. Quantum Chem. 68, 1 (1998)
55. Vaara, J., Manninnen, P., Lantto, P.: In: M. Kaupp, M. Bühl, V.G. Malkin (eds.) Calculation of NMR and EPR Parameters. Theory and Applications. Wiley, Weinheim (2003)
56. Manninen, P., Lantto, P., Vaara, J.: J. Chem. Phys. 119, 2623 (2003)
57. Vaara, J., Ruud, K., Vahtras, O.: J. Chem. Phys. 111, 2900 (1999)
58. Vaara, J., Ruud, K., Vahtras, O., AA gren, H., Jokisaari, J.: J. Chem. Phys. 109, 1212 (1998)
59. Krykunov, M., Autschbach, J.: J. Chem. Phys. 123, 114103 (2005)
60. Sasagane, K., Aiga, F., Itoh, R.: J. Chem. Phys. 99, 3738 (1993)
61. Autschbach, J.: Coord. Chem. Rev. 251, 1796 (2007)
62. Autschbach, J., Ziegler, T.: Coord. Chem. Rev. 238/239, 83 (2003)
63. Byron, F.W., Fuller, R.W.: The Mathematics of Classical and Quantum Physics. Addison-Wesley, Reading, MA (1969)
64. Autschbach, J.: ChemPhysChem. Vol. 10, pp. 2274–2283 (2009)
65. Norman, P., Bishop, D.M., Jensen, H.J.A., Oddershede, J.: J. Chem. Phys. 115, 10323 (2001)
66. Jensen, L., Autschbach, J., Schatz, G.C.: J. Chem. Phys. 122, 224115 (2005)
67. Rudolph, M., Autschbach, J.: Chirality 20, 995 (2008)
68. Jørgensen, P., Simons, J.: Second Quantization-Based Methods in Quantum Chemistry. Academic Press, New York (1981)
69. Oddershede, J.: Adv. Quantum Chem. 11, 275 (1978)
70. Oddershede, J.: In: K.P. Lawley (ed.) Ab Initio Methods in Quantum Chemistry, Volume II, pp. 201–239. Wiley, London, (1987)
71. Foresman, J.B., Head-Gordon, M., Pople, J.A., Frisch, M.J.: J. Phys. Chem. 96, 135 (1992)
72. Autschbach, J.: Spectroscopic Properties obtained from TD-DFT, in Encyclopedia of Inorganic Chemistry. Wiley. Chichester (2009)
73. Harriman, J.E.: Theoretical Foundations of Electron Spin Resonance. Academic Press, New York (1978)
74. London, F.: J. Phys. Radium 8, 397 (1937)
75. Ditchfield, R.: Mol. Phys. 27, 789 (1974)
76. Kutzelnigg, W.: Isr. J. Chem. 19, 193 (1980)
77. Hansen, A.E., Bouman, T.D.: J. Chem. Phys. 82, 5035 (1985)
78. Keith, T.A., Bader, R.F.W.: Chem. Phys. Lett. 210, 223 (1993)
79. Pedersen, T.B., Koch, H., Boman, L., Sánchez de Merás, A.M.J.: Chem. Phys. Lett. 393, 319 (2004)
80. Sauer, S.P.A., Oddershede, J.: Int. J. Quantum Chem. 50, 317 (1994)
81. Geertsen, J.: J. Chem. Phys. 90, 4892 (1989)
82. Aucar, G.A., Saue, T., Visscher, L., Jensen, H.J.A.: J. Chem. Phys. 110, 6208 (1999)
83. Pyykkö, P.: Chem. Phys. 74, 1 (1983)
84. Xiao,Y.,Peng,D.,Liu,W.:J.Chem.Phys.126, 081101 (2007)
85. Xiao, Y., Liu, W., Cheng, L., Peng, D.: J. Chem. Phys. 126, 214101 (2007)
86. Komorovsky, S., Repisk, M., Malkina, O.L., Malkinand, V.G., Ondik, I.M., Kaupp, M.: J. Chem. Phys. 128, 104101 (2008)
87. Dyall, K.G., Faegri, K., Jr.: Relativistic Quantum Chemistry. Oxford University Press, New York (2007)
88. Baba, T., Fukui, H.: Mol. Phys. 100, 623 (2002)
89. Fukui, H., Baba, T., Shiraishi, Y., Imanishi, S., Kudo, K., Mori, K., Shimoji, M.: Mol. Phys. 102, 641 (2004)
90. Andrae, D.: Phys. Rep. 336, 413 (2000)
91. Visscher, L., Dyall, K.: At. Data Nucl. Data Tables 67, 207 (1997)
92. Pyykkö, P.: Relativistic Theory of Atoms and Molecules, Lecture Notes in Chemistry, volume 60. Springer, Berlin (1993).
93. Rosenthal, J.E., Breit, G.: Phys. Rev. 41, 459 (1932)
94. Crawford, M.F., Schawlow, A.L.: Phys. Rev. 76, 1310 (1949)
95. Bohr, A., Weisskopf, V.F.: Phys. Rev. 77, 94 (1950)
96. Bohr, A.: Phys. Rev. 81, 331 (1951)
97. Stroke, H.H., Blin-Stoyle, R.J., Jaccarino, V.: Phys. Rev. 123, 1326 (1961)
98. Rosenberg, H.J., Stroke, H.H.: Phys. Rev. A 5, 1992 (1972)
99. Shabaev, V.M.: J. Phys. B 27, 5825 (1994)
100. Malkin, E., Malkin, I., Malkina, O.L., Malkin, V.G., Kaupp, M.: Phys. Chem. Chem. Phys. 8, 4079 (2006)
101. Mastalerz, R., Barone, G., Lindh, R., Reiher, M.: J. Chem. Phys. 127, 074105 (2007)
102. Autschbach, J.: Theor. Chem. Acc. 112, 52 (2004)
103. Pyykkö, P.: Chem. Phys. 22, 289 (1977)
104. Lipas, P.O., Pyykkö, P., Pajanne, E.: J. Chem. Phys. 58, 3248 (1973)
105. Reiher, M., Hinze, J.: In: B.A. Hess (ed.) Relativistic Effects in Heavy-Element Chemistry and Physics. Wiley, Chichester (2003)
106. Grant, I.P.: Adv. Phys. 19, 747 (1970)
107. Ye, A., Autschbach, J.: J. Chem. Phys. 125, 234101 (2006)
108. Ye, A., Patchkovskii, S., Autschbach, J.: J. Chem. Phys. 127, 074104 (2007)
109. Rosa, A., Ricciardi, G., Gritsenko, O., Baerends, E.J.: In: N. Kaltsoyannis, J.E. McGrady (eds.) Principles and applications of density functional theory in inorganic chemistry I. Structure and Bonding, Volume 112, pp. 49–115. Springer, Heidelberg (2004)
110. Autschbach, J.: In: N. Kaltsoyannis, J.E. McGrady (eds.) Principles and applications of density functional theory in inorganic chemistry I, Structure and Bonding, Volume 112, pp. 1–48. Springer, Heidelberg (2004)
111. Ziegler, T., Autschbach, J.: Chem. Rev. 105, 2695 (2005)
112. Bühl, M.: In: M. Kaupp, M. Bühl, V.G. Malkin (eds.) Calculation of NMR and EPR Parameters. Theory and Applications, pp. 421–431. Wiley, Weinheim (2004)
113. Kaupp, M., Malkin, V.G., Malkina, O.L.: In: P. von Ragué Schleyer Encyclopedia of Computational Chemistry, pp. 1857–1866. Wiley, Chichester, (1998)
114. Bagno, A., Saielli, G.: Theor. Chem. Acc. pp. 603–619 (2006)
115. Kaupp, M., Bühl, M., Malkin V.G. (eds.): Calculation of NMR and EPR Parameters. Theory and Applications. Wiley-VCH, Weinheim (2004)
116. Neese, F.: In: M. Kaupp, M. Bühl, V.G. Malkin (eds.) Calculation of NMR and EPR Parameters. Theory and Applications, pp. 581–589. Wiley-VCH, Weinheim (2004)
117. Patchkovskii, S., Schreckenbach, G.: In: M. Kaupp, M. Bühl, V.G. Malkin (eds.) Calculation of NMR and EPR Parameters. Theory and Applications, pp. 505–532. Wiley-VCH, Weinheim (2004)
118. Autschbach, J.: In: M. Kaupp, M. Bühl, V.G. Malkin (eds.) Calculation of NMR and EPR Parameters. Theory and Applications, pp. 227–247, Wiley-VCH, Weinheim (2004)
119. Autschbach, J., Ziegler, T.: In: M. Kaupp, M. Bühl, V.G. Malkin (eds.) Calculation of NMR and EPR Parameters. Theory and Applications, pp. 249–264, Wiley-VCH, Weinheim (2004)
120. Vaara, J., Manninen, P., Lantto, P.: In: M. Kaupp, M. Bühl, V.G. Malkin (eds.) Calculation of NMR and EPR Parameters. Theory and Applications, pp. 209–226. Wiley-VCH, Weinheim (2004)
121. Schwerdtfeger, P., Pernpointner, M., Nazarewicz, W.: In: M. Kaupp, M. Bühl, V.G. Malkin Calculation of NMR and EPR Parameters: Theory and Applications, pp. 279–291. Wiley-VCH, Weinheim (2004)
122. Casabianca, L.B., de Dios, A.C.: J. Chem. Phys. 128, 052201 (2008)
123. Koch, W., Holthausen, M.C.: A Chemist’s Guide to Density Functional Theory. Wiley, Weinheim (2001)
124. Mann, B.E.: In: P.S. Pregosin (ed.) Transition Metal Nuclear Magnetic Resonance, pp. 177–215. Elsevier, Amsterdam (1991)
125. Autschbach, J.: J. Chem. Phys. 129, 094105 (2008) Erratum ibid. 130, 209901 (2009)
126. Enevoldsen, T., Visscher, L., Saue, T., Jensen, H.J.A., Oddershede, J.: J. Chem. Phys. 112, 3493 (2000)
127. Kirpekar, S., Sauer, S.P.A.: Theor. Chem. Acc. 103, 146 (1999)
128. Schumann, C., Dreeskamp, H.: J. Magn. Reson. 3, 204 (1970)
129. Flitcroft, N., Kaesz, H.D.: J. Am. Chem. Soc. 85, 1377 (1963)
130. Pyykkö, P., Wiesenfeld, L.: Mol. Phys. 43, 557 (1981)
131. Lobayan, R.M., Aucar, G.A.: J. Mol. Struct. 452, 1 (1998)
132. Khandogin, J., Ziegler, T.: J. Phys. Chem. A 104, 113 (2000)
133. Autschbach, J.: J. Chem. Phys. 127, 124106 (2007)
134. Weinhold, F.: In: P. von Ragué Schleyer Encyclopedia of Computational Chemistry, pp. 1792–1811. John Wiley & Sons, Chichester (1998)
135. Autschbach, J., Igna, C.D., Ziegler, T.: J. Am. Chem. Soc. 125, 1028 (2003)
136. Le Guennic, B., Matsumoto, K., Autschbach, J.: Magn. Res. Chem. 42, S99 (2004)
137. Dickson, R.M., Ziegler, T.: J. Phys. Chem. 100, 5286 (1996)
138. Khandogin, J., Ziegler, T.: Spectrochim. Acta A55, 607 (1999)
139. Boeckh, R.V., Graeff, G., Ley, R.: Z. Phys. 179, 285 (1964)
140. Dickinson, J.T., Stephenson, D.A., Zorn, J.C.: J. Chem. Phys. 53, 1525 (1970)
141. Hammerle, R.H., Dickinson, J.T., VanAusdal, R.G., Stephenson, D.A., Zorn, J.C.: J. Chem. Phys. 50, 2086 (1969)
142. Stephenson, D.A., Dickinson, J.T., Zorn, J.C.: J. Chem. Phys. 53, 1529 (1970)
143. Bryce, D.L., Wasylishen, R.E.: J. Am. Chem. Soc. 122, 3197 (2000)
144. Bryce, D.L., Wasylishen, R.E.: J. Autschbach, T. Ziegler, J. Am. Chem. Soc. 124, 4894 (2002)
145. Autschbach, J., Ziegler, T.: J. Am. Chem. Soc. 123, 5320 (2001)
146. Autschbach, J., Le Guennic, B.: J. Am. Chem. Soc. 125, 13585 (2003)
147. Chen, W., Liu, F., Matsumoto, K., Autschbach, J., Le Guennic, B., Ziegler, T., Maliarik, M., Glaser, J.: Inorg. Chem. 45, 4526 (2006)
148. Autschbach, J., Igna, C.D., Ziegler, T.: J. Am. Chem. Soc. 125, 4937 (2003)
149. Autschbach, J., Sterzel, M.: J. Am. Chem. Soc. 129, 11093 (2007)
150. Kaupp, M.: Untersuchung der Strukturen, Energien und NMR–Eigenschaften von Übergangsmetallverbindungen mit Hilfe quantenchemischer Methoden (1996). Habilitationsschrift, Universität Stuttgart, Germany
151. Bagno, A., Saielli, G.: J. Am. Chem. Soc. 129, 11360 (2007)
152. Wolff, S.K., Ziegler, T.: J. Chem. Phys. 109, 895 (1998)
153. Nomura, Y., Takeuchi, Y., Nakagawa, N.: Tetrahedron Lett. 8, 639 (1969)
154. Morishima, I., Endo, K., Yonezawa, T.: J. Chem. Phys. 59, 3356 (1973)
155. Volodicheva, M.I., Rebane, T.K.: Teoreticheskaya i Éksperimental’naya Khimiya (Engl. ed. Theor. and Exp. Chemistry) 14, 348 (1978)
156. Cheremisin, A.A., Schastnev, P.V.: J. Mag. Res. 40, 459 (1980)
157. Pyykkö, P., Görling, A., Rösch, N.: Mol. Phys. 61, 195 (1987)
158. Kaupp, M., Malkina, O.L., Malkin, V.G., Pyykkö, P.: Chem. Eur. J. 4, 118 (1998)
159. Alam, T., Clawson, J., Bonhomme, F., Thoma, S., Rodriguez, M., Zheng, S., Autschbach, J.: Chem. Mater. 20, 2205 (2008)
160. Ehlers, A.W., Ruiz-Morales, Y., Baerends, E.J., Ziegler, T.: Inorg. Chem. 36, 5031 (1997)
161. Vaara, J., Malkina, O.L., Stoll, H., Malkin, V.G., Kaupp, M.: J. Chem. Phys. 114, 61 (2001)
162. Gilbert, T.M., Ziegler, T.: J. Phys. Chem. A 103, 7535 (1999)
163. Fukui, H., Baba, T.: J. Chem. Phys. 108, 3854 (1998)
164. David, J., Restrepo, A.: Phys. Rev. A 76, 052511 (2007)
165. Kolb, D., Johnson, W.R., Shorer, P.: Phys. Rev. A 26, 19 (1982)
166. Vaara, J., Pyykkö, P.: J. Chem. Phys. 118, 2973 (2003)
167. Manninen, P., Ruud, K., Lantto, P., Vaara, J.: J. Chem. Phys. 122, 114107 (2005)
168. Fowe, E.P., Belser, P., Daul, C., Chermette, H.: Phys. Chem. Chem. Phys. 7, 1732 (2005)
169. Sterzel, M., Autschbach, J.: Inorg. Chem. 45, 3316 (2006)
170. Autschbach, J., Le Guennic, B.: Chem. Eur. J. 10, 2581 (2004)
171. Koch, K.R., Burger, M.R., Kramer, J., Westra, A.N.: Dalton Trans. pp. 3277–3284 (2006)
172. Autschbach, J., Zheng, S.: Magn. Reson. Chem. 46, pp. S48–S55 (2008)
173. Nakatsuji, H., Hada, M., Kaneko, H., Ballard, C.C.: Chem. Phys. Lett. 255, 195 (1996)
174. Rodriguez-Fortea, A., Alemany, P., Ziegler, T.: J. Phys. Chem. A 103, 8288 (1999)
175. Hada, M., Kaneko, H., Nakatsuji, H.: Chem. Phys. Lett. 261, 7 (1996)
176. Autschbach, J., Hess, B.A., Johansson, P.A., Neugebauer, J., Patzschke, M., Pyykkö, P., Reiher, M., Sundholm, D.: Phys. Chem. Chem. Phys. 6, 11 (2004)
177. Dmitrenko, O., Bai, S., Beckmann, P.A., van Bramer, S., Vega, C., Dybowski, A.J.: J. Phys. Chem. A 112, 3046 (2008)
178. Bagno, A., Bonchio, M., Sartorel, A., Scorrano, G.: ChemPhysChem 4, 517 (2003)
179. Gracia, J., Poblet, J.M., Fernández, J.A., Autschbach, J., Kazansky, L.P.: Eur. J. Inorg. Chem. pp. 1149–1154 (2006)
180. Gracia, J., Poblet, J.M., Autschbach, J., Kazansky, L.P.: Eur. J. Inorg. Chem. pp. 1139–1148 (2006)
181. Bagno, A., Bonchio, M., Autschbach, J.: Chem. Eur. J. 12, 8460 (2006)
182. Wasylishen, R.: In: M. Kaupp, M. Bühl, V.G. Malkin Calculation of NMR and EPR Parameters. Theory and Applications, pp. 433–447. Wiley-VCH, Weinheim (2004)
183. Autschbach, J., Kantola, A., Jokisaari, J.: J. Phys. Chem. A 111, 5343 (2007)
184. Jokisaari, J., Järvinen, S., Autschbach, J., Ziegler, T.: J. Phys. Chem. A 106, 9313 (2002)
185. Autschbach, J. Ziegler, T.: J. Am. Chem. Soc. 123, 3341 (2001)
186. Abragam, A., Bleany, B.: Electron Paramagnetic Resonance for Transition ions. Clarendon Press, Oxford (1970)
187. Bolvin, H.: Chem. Phys. Chem. 7, 1575 (2006)
188. Loboda, O., Minaev, B., Vahtras, O., Ruud, K., Agren, H.: J. Chem. Phys. 119, 3120 (2003)
189. Loboda, O., Minaev, B., Vahtras, O., Schimmelpfennig, B., Agren, H., Ruud, K., Jonsson, D.: Chem. Phys. 286, 127 (2003)
190. Ray, K., Begum, A., Weyhermuller, T., Piligkos, S., van Slageren, J., Neese, V., Wieghardt, K.: J. Am. Chem. Soc. 127, 4403 (2005)
191. Reviakine, R., Arbuznikov, A.V., Tremblay, J.C., Remenyi, C., Malkina, O.L., Malkin, V.G., Kaupp, M.: J. Chem. Phys. 125, 054110 (2006)
192. Hrobárik, P., Reviakine, R., Arbuznikov, A.V., Malkina, O.L., Malkin, V.G., Köhler, F.H., Kaupp, M.: J. Chem. Phys. 126, 024107 (2007)
193. Eriksson, L.A.: In: P. von Ragué Schleyer (ed.) Encyclopedia of Computational Chemistry, pp. 952–958. John Wiley & Sons, Wiley, Chichester, UK (1998)
194. Jayatilaka, D.: J. Chem. Phys. 108, 7587 (1998)
195. Chibotaru, L.F., Ceulemans, A., Bolvin, H.: Phys. Rev. Lett. 101, 033003 (2008)
196. Neese, F.: J. Chem. Phys. 115, 11080 (2001)
197. Lushington, G.H., Grein, F.: Theor. Chim. Acta 93, 259 (1996)
198. Lushington, G.H., Grein, F.: Int. J. Quantum Chem. 106, 3292 (1997)
199. Lushington, G.H.: J. Phys. Chem. A 104, 2969 (2000)
200. Moores, W.H., McWeeny, R.: Proc. Roy. Soc. London A 332, 365 (1973)
201. Ishii, M., Morihashi, V., Kikuchi, O.: J. Mol. Struct. (THEOCHEM) 325, 99 (1991)
202. Vahtras, O., Minaev, B., AAgren, H.: Chem. Phys. Lett. 281, 186 (1997)
203. Kaupp, M.: In: A. Lund, M. Shiotani (eds) EPR Spectroscopy of Free Radicals in Solids. Trends in Methods and Applications. Kluwer, Dordrecht, (2002)
204. Visscher, L., Enevoldsen, T., Saue, T., Oddershede, J.: J. Chem. Phys. 109, 9677 (1998)
205. Komorovský, S., Repiský, M., Malkina, O.L., Malkin, V.G., Malkin, I., Kaupp, M.: J. Chem. Phys. 124, 084108 (2006)
206. Schreckenbach, G., Ziegler, T.: J. Phys. Chem. A 101, 3388 (1997)
207. Patchkovskii, S., Ziegler, T.: J. Chem. Phys. 111, 5730 (1999)
208. Malkina, O.L., Vaara, J., Scimmelpfennig, B., Munzarová, M., Malkin,V.G., Kaupp, M.: J. Am. Chem. Soc. 122, 9206 (2000)
209. Kaupp, M., Reviakine, R., Malkina, O.L., Arbuznikov, A., Schimmelpfennig, V., Malkin, V.G.: J. Comput. Chem. 23, 794 (2002)
210. Belanzoni, P., van Lenthe, E., Baerends, E.J.: J. Chem. Phys. 114, 4421 (2001)
211. van Lenthe, E., van der Avoird, A., Hagen, W.R., Reijerse, E.J.: J. Phys. Chem. A 104, 2070 (2000)
212. Munzarová, M., Kaupp, M.: J. Phys. Chem. A 103, 9966 (1999)
213. Schlegel, H.B.: In: P. von Ragué Schleyer (ed.) Encyclopedia of Computational Chemistry, pp. 2665–2671. Wiley, Chichester (1998)
214. Neese, F.: J. Chem. Phys. 118, 3939 (2003)
215. Munzarová, M.L., Kubáček, P., Kaupp, M.: J. Am. Chem. Soc. 111, 11900 (2000)
216. Saladino, A.C., Larsen, S.C.: Catalysis Today 1, 122 (2005)
217. Pyykkö, P.: Mol. Phys. 99, 1617 (2001)
218. Pyykkö, P.: Mol. Phys. 106, 1965 (2008)
219. Rossini, A.J., Mills, R.W., Briscoe, G.A., Norton, E.L., Geier, S.J., Hung, I., Zheng, S., Autschbach, J., Schurko, R.W.: J. Am. Chem. Soc. 131, 3317 (2009)
220. Neese, F., Wolf, A., Fleig, T., Reiher, M., Hess, B.A.: J. Chem. Phys. 122, 204107 (2005)
221. Barone, G., Mastalerz, G., Reiher, M., Lindh, R.: J. Phys. Chem. A 112, 1666 (2008)
222. Bast, R., Schwerdtfeger, P.: J. Chem. Phys. 119, 5988 (2003)
223. Willans, M.J., Feindel, K.W., Ooms, K.J., Wasylishen, R.E.: Chem. Eur. J. 12, 159 (2006)
224. Ooms, K.J., Wasylishen, R.E.: J. Am. Chem. Soc. 126, 10972 (2004)
225. Thierfelder, C., Schwerdtfeger, P., Saue, T.: Phys. Rev. A 76, 034502 (2007)
226. Lantto, P., Vaara, J.: J. Chem. Phys. 125, 174315 (2006)
227. Hohm, U., Goebel, D., Grimme, S.: Chem. Phys. Lett. 272, 328 (1997)
228. van Wüllen, C., Kutzelnigg, W.: Chem. Phys. Lett. 205, 563 (1993)
229. Cybulski, S.M., Bishop, D.M.: J. Chem. Phys. 100, 2019 (1994)
230. Krykunov, M., Autschbach, J.: J. Chem. Phys. 126, 024101 (2007)
231. Konowalow, D.D., Rosenkrantz, M.E., Stevens, W.J., Krauss, M.: Chem. Phys. Lett. 64, 317 (1979)
232. Desclaux, J.P., Laaksonen, L., Pyykkö, P.: J. Phys. B 14, 419 (1981)
233. Pyykkö, P.: Chem. Rev. 88, 563 (1988)
234. Sadlej, A.J., Urban, M., Gropen, O.: Phys. Rev. A 44, 5547 (1991)
235. Hättig, C., Hess, B.A.: J. Phys. Chem. 100, 6243 (1996)
236. Kellö, V., Sadlej, A.J.: Theor. Chim. Acta 92, 253 (1995)
237. Norman, P., Schimmelpfennig, B., Ruud, K., Rgen Aa. Jensen, H.J., Gren, H.A.: J. Chem. Phys. 116, 6914 (2002)
238. Henriksson, J., Saue, T., Norman, P.: J. Chem. Phys. 128, 024105 (2008)
239. Schwerdtfeger, P., Söhnel, T., Pernpointner, M., Laerdahl, J.K., Wagner, F.E.: J. Chem. Phys. 115, 5913 (2001)
240. Schwerdtfeger, P., Li, J., Pyykkö, P.: Theor. Chim. Acta 87, 313 (1994)
241. Devarajan, A., Gaenko, A., Autschbach, J.: J. Chem. Phys. 130, 194102 (2009)
242. Gaston, N., Schwerdtfeger, P., Saue, T., Greif, J.: J. Chem. Phys. 124, 044304 (2006)
243. Lim, I.S., Schwerdtfeger, P., Söhnel, T., Stoll, H.: J. Chem. Phys. 122, 134307 (2005)
244. Salek, P., Helgaker, T., Saue, T.: Chem. Phys. 311, 187 (2005)
245. Bast, R., Heßelmann, A., Salek, P., Helgaker, T., Saue, T.: ChemPhysChem 9, 445 (2008)
246. Cundari, T.R., Kurtz, H.A., Zhou, T.: J. Chem. Inf. Comput. Sci. 41, 38 (2001)
247. Cundari, T.R., Kurtz, H.A., Zhou, T.: Chem. Phys. 240, 205 (1999)
248. Filatov, M., Cremer, D.: J. Chem. Phys. 119, 1412 (2003)
249. Hohm, U., Maroulis, G., J. Chem. Phys. 121, 10411 (2004)
250. Goebel, D., Hohm, U.: J. Chem. Soc. Faraday Trans. 93, 3467 (1997)
251. Gao, J., Zou, W., Liu, W., Xiao, Y., Peng, D., Song, B., Liu, C.: J. Chem. Phys. 123, 054102 (2005)
252. Peng, D., Zou, W., Liu, W.: J. Chem. Phys. 123, 144101 (2005)
253. Wang, F., Ziegler, T.: J. Chem. Phys. 121, 12191 (2004)
254. David, J., Fuentalba, P., Restrepo, A.: Chem. Phys. Lett. 457, 42 (2008)
255. Pierloot, K., van Besien, E., van Lenthe, E., Baerends, E.J.: J. Chem. Phys. 126, 194311 (2007)
256. Pierloot, K., van Besien, E.: J. Chem. Phys. 123, 204309 (2005)
257. Réal, F., Vallet, V., Marian, C., Wahlgren, U.: J. Chem. Phys. 127, 214302 (2007)
258. Ingram, K., Kaltsoyannis, N.: Spec. Publ. R. Soc. Chem. 305(Recent Advances in Actinide Science), 258 (2006) CAN 146:429319, 65–66