Interpretation and Calculation of Spin-Hamiltonian Parameters in Transition Metal Complexes

Magnetism: Molecules to Materials

Volumn 4-5, Issue , 2003, Pages 345-466

  Neese, Frank ^a   Solomon, Edward I ^b  

^a MAX PLANCK INSTITUTE FOR CHEMICAL ENERGY CONVERSION   (Germany)

^b STANFORD UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

MAGNETIC MATERIALS; TRANSITION METAL COMPOUNDS; TRANSITION METALS;

SPIN HAMILTONIAN PARAMETERS;

METAL COMPLEXES;

EID: 84966781578     PISSN: None     EISSN: None     Source Type: Book    
DOI: 10.1002/9783527620548.ch9c     Document Type: Chapter

References (303)

1. EI Solomon, MA Hanson (1999) In: EI Solomon and ABP Lever (Eds.): Inorganic Electronic Structure and Spectroscopy. Wiley, New York, pp 1ff.
2. SB Piepho, PN Schatz (1983) Group Theory in Spectroscopy with Applications to Magnetic Circular Dichroism, Wiley, New York.
3. A Abragam, MHL Pryce (1951) Proc. Roy. Soc. London (A), 205, 131.
4. A. Abragam, B Bleaney (1970) Electron Paramagnetic Resonance of Transition Ions, Clarendon Press, Oxford.
5. JHE Griffith, J Owen (1954) Proc. Roy. Soc. (London), A 226, 96.
6. JS Griffith (1959) Molec. Phys., 3, 79.
7. KHW Stevens (1963) In: GT Rado and H Suhl (Eds.): Magnetism. Academic Press, New York, pp 1ff.
8. JE Harriman (1978) Theoretical foundations of electron spin resonance, Academic Press, New York.
9. R. McWeeny (1965) J. Chem. Phys., 42, 1717.
10. R McWeeny, GHF Diercksen (1968) J. Chem. Phys, 49.
11. R McWeeny (1970) Spins in Chemistry, Academic Press, New York.
12. R McWeeny (1992) Methods of Molecular Quantum Mechanics, Academic Press, London.
13. FE Mabbs, D Collison (1992) Electron Paramagnetic Resonance of d-Transition Metal Compounds, Elsevier, Amsterdam.
14. JR Pilbrow (1990) Transition Ion Electron Paramagnetic Resonance, Clarendon Press, Oxford.
15. P Gütlich, R Link, A Trautwein (1978) Mössbauer Spectroscopy and Transition Metal Chemistry, Springer, Heidelberg, New York.
16. P Gütlich, J Ensling (1999) In: Ei Solomon and ABP Lever (Eds.): Inorganic Electronic Structure and Spectroscopy. Eiley, New York, pp 161.
17. A Bencini, D Gatteschi (1990) EPR of Exchange Coupled Systems, Springer, Heidelberg.
18. NM Atherton (1993) Principles of Electron Spin Resonance, 2nd ed., Ellis Horwood, Prentice-Hall, New York.
19. A Carrington, M A.D. (1967) Introduction to Magnetic Resonance, Wiley, New York
20. GE Pake, TL Estle (1973) The Physical Principles of Electron Paramagnetic Resonance, W.A. Benjamin Inc., London.
21. CP Slichter (1990) Principles of magnetic resonance, Springer, Heidelberg.
22. EAC Luken (1969) Nuclear Quadrupole Coupling Constants, Academic Press, London.
23. ME Rose (1957) Elementary Theory of Angular Momentum, Wiley, New York.
24. BL Silver (1976) Irreducible Tensor Methods. An Introduction of Chemists, Academic Press, New York.
25. WE Blumberg (1967) In: A Ehrenberg and B Malmström (Eds.): Magnetic Resonance in Biological Systems. Pergamon Press. Oxford., pp. 110ff.
26. WH Press, SA Teukolsky, WT Vetterling, BP Flannery (1988) Numerical Recipes in C. 2nd Edition., Camebridge University Press, Camebridge.
27. PW Atkins (1983) Molecular Quantum Mechanics. Second Edition, Oxford University Press, Oxford.
28. V Heine (1960) Group Theory in Quantum Mechanics, Pergamon Press, London.
29. JS Griffith (1962) The Irreducible Tensor Method for Molecular Symmetry Groups, Prentice-Hall Inc., Englewood Cliffs.
30. PH Butler (1981) Point Group Symmetry Applications, Plenum Press, New York.
31. DP Craig, T Thirunamachandran (1984) Molecular Quantum Electrodynamics, Academic Press, London.
32. DW Davies (1966) The Theory of the Electric and Magnetic Properties of Molecules, Wiley, Chichester.
33. P Swanstrom, F Hegelund (1975) In: GHF Diercksen (Eds.): Computational Techniques in Quantum Chemisty and Molecular Physics. D. Reidel, Dordrecht, pp. 299ff.
34. WB Mims (1976) The linear electric field effect in paramagnetic resonance, Clarendon Press, Oxford.
35. BA Hess, CMMarian, SD Peyerimhoff (1995) In: D Yarkony (Eds.): Modern Electronic Structure Theory. World Scientific Publishing Company, Singapore.
36. H Bethe, E Salpeter (1957) Quantum Mechanics of One- and Two-Electron Atoms, Springer, Berlin.
37. G Breit (1929) Phys. Rev., 34, 553.
38. G Breit (1930) Phys. Rev., 36, 363.
39. G Breit (1932) Phys. Rev., 39, 616.
40. JC Slater (1960) The Quantum Theory of Atomic Structure. Vol II, McGraw-Hill, New York.
41. C Cohen Tanudji, B Diu, F Laloe (1977) Quantum Mechanics. Vol. 2, Wiley, Paris.
42. M Blume, RE Watson (1962) Proc. Roy. Soc. A, 270, 127.
43. M Blume, RE Watson (1963) Proc. Roy. Soc. A, 271, 565.
44. M Blume, AJ Freeman, RE Watson (1964) Phys. Rev. A, 134, 320.
45. H Horie (1953) Prog. Theor. Phys., 10, 296.
46. JP Elliot (1953) Proc. Roy. Soc. (London), 218, 345.
47. S Koseki, MW Schmidt, MS Gordon (1992) J. Chem. Phys., 96, 10768.
48. S Koseki, MS Gordon, MW Schmidt, N Matsunaga (1995) J. Phys. Chem., 99, 12764.
49. S Koseki, MW Schmidt, MS Gordon (1998) J. Phys. Chem. A., 102, 10430.
50. BA Hess, CM Marian, U Wahlgren, O Gropen (1996) Chem. Phys. Lett., 251, 365.
51. D Andrae, Häussermannm U, M Dolg, H Stoll, H Preuss (1990) Theor. Chim. Acta, 77, 123.
52. M Dolg, H Stoll, H Preuss (1989) J. Chem. Phys., 90, 1730.
53. M Dolg, H Preuss (1995) In: KA Gschneider and L Eyring (Eds.): Handbook of Physics and Chemistry of Rare Earths. Vol 22. Elsevier, Amsterdam, chapter 12.
54. M Dolg (1996) Theor. Chim. Acta, 93, 141.
55. W Küchle, M Dolg, H Stoll (1991) (74,
56. T Leininger, A Berning, A Nicklass, H Stoll, HJ Werner, HJ Flad (1997) Chem. Phys., 217, 19.
57. RM Pitzer, NW Winter (1988) J. Chem. Phys., 92, 3061.
58. L Seijo (1995) J. Chem. Phys., 102, 8078.
59. EU Condon, GH Shortly (1959) The Theory of Atomic Spectra, Camebridge University Press, Camebridge.
60. W Kutzelnigg (1988) Theoret. Chim. Acta, 73, 173.
61. BA Hess, CMMarian (2000) In: P Jensen and PR Bunker (Eds.): Computational Molecular Spectroscopy. John Wiley & sons, New York, pp. 169ff.
62. PO Löwdin (1962) J. Math. Phys., 3, 969
63. PO Löwdin (1966) In: CH Wilcox (Eds.): Perturbation Theory and its Applications in Quantum Mechanics. Wiley, New York.
64. BG Wyborne (1968) J. Chem. Phys., 48, 2596
65. JC Barthelat, P Durand (1992) In: S Fraga (Eds.): Computational Chemistry: Structure, Interactions and Reactivity. Studies in physical and Theoretical Chemistry, Vol 77. Elsevier, Amsterdam.
66. F Neese, EI Solomon (1998) Inorg. Chem., 37, 6568.
67. E Wassermann, LC Snyder, WA Yager (1964) J. Chem. Phys., 41, 1763.
68. SR Langhoff, ER Davidson (1973) Int. J. Quant. Chem., 7, 759.
69. ER Davidson, JC Ellenbogen, SR Langhoff (1980) J. Chem. Phys., 73, 865.
70. D Feller, WT Borden, ER Davidson (1981) J. Chem. Phys., 74, 2256.
71. PR Surjan, K Nemeth, M Bennati, A Grupp, M Mering (1996) Chem. Phys. Lett., 251, 115.
72. B Bomfleur, M Sironi, M Raimondi, J Voitländer (2000) J. Chem. Phys., 112, 1066.
73. W Kutzelnigg (1994) Einführungin die Theoretische Chemie. Band 2, VCH, Weinheim.
74. AJ Stone (1963) Proc. Roy. Soc. London (A), 271, 424.
75. F Neese (2002) (manuscript in preparation).
76. CP Keijzers, E DeBoer (1972) J. Chem. Phys, 57, 1277.
77. A Szabo, NS Ostlund (1998) Modern Quantum Chemistry. Introduction to Advanced Electronic Structure Theory, McGraw-Hill, New York.
78. R Pauncz (1979) Spin Eigenfunctions. Construction and use, Plenum Press, New York.
79. R Pauncz (1995) The Symmetric Group in Quantum Chemistry, CRC Press, Boca Raton.
80. MG Cory, MC Zerner (1991) Chem. Rev., 91, 813.
81. WD Edwards, MC Zerner (1987) Theor. Chem. Acta, 72, 347.
82. M Gerloch, RF McMeeking (1975) J. Chem. Soc. Dalton, 2443.
83. RE Moss, AJ Perry (1971) Molec. Phys., 22, 789.
84. PW Atkins, AM Jamieson (1967) Molec. Phys., 14, 425.
85. BR McGarvey (1966) Transition Metal Chemistry, 3, 89.
86. BA Goodman, JB Raynor (1970) In: HJ Emeleus and AG Sharpe (Eds.): Adv. Inorg. Radiochem. Academic Press, New York, pp 135.
87. A Benchini, D Gatteschi (1979) Transition Metal Chemistry, 8, 1.
88. CJ Ballhausen, HB Gray (1964) Molecular Orbital Theory, Benjamin, New York.
89. CJ Ballhausen (1962) Introduction to Ligand Field Theory, McGraw-Hill, New York.
90. JS Griffith (1964) The Theory of Transition Metal Ions, Camebridge University Press, Camebridge.
91. EI Solomon, ABP Lever (1999) In: EI Solomon and ABP Lever (Eds.): Inorganic Electronic Structure and Spectroscopy. Vol 1. Wiley, New York, p. 1.
92. J Bendix, M Brorson, CE Schäffer (1993) Inorg. Chem., 32, 2838.
93. A Lupei, JA McMillan (1972) J. Chem. Phys., 57, 827.
94. NM Atherton, AJ Horsewill (1980) J. Chem. Soc., Faraday Tans., 76, 660.
95. R Sheahan, B Hathaway (1979) J. Chem. Soc., Dalton Trans., 17.
96. DW Smith (1970) J. Chem. Soc. A, 3108.
97. J Ammeter (1968) Chimia, 22, 469.
98. F Neese (2001) J. Chem. Phys., 115, 11080.
99. J Ammeter, G Rist, HH Günthard (1972) J. Chem. Phys., 57, 3852
100. CK Jørgensen (1962) Orbitals in Atoms and Molecules, Academic Press, London, NewYork.
101. CK Jørgensen (1963) Adv. Chem. Phys, 33.
102. CK Jørgensen (1966) Struc. Bond, 1, 3.
103. CK Jørgensen (1969) Struc. Bond, 6, 94.
104. RL Belford, M Karplus (1959) J. Chem. Phys., 31, 394.
105. JHE Griffith, J Owen (1954) Proc. Roy. Soc. (London), A 205, 96.
106. KK Stavrev, MC Zerner. (1997) Int. J. Quant. Chem., 65, 877.
107. A Schäfer, C Huber, R Ahlrichs (1994) J. Chem. Phys., 100, 5829.
108. HA Kuska, MT Rogers (1971) In: CNR Rao and JR Ferraro (Eds.): Spectroscopy in Inorganic Chemistry. Vol 2. Academic Press, New York, pp. 175.
109. M Sharnoff (1965) J. Chem. Phys., 42, 3383.
110. AS Brill, GF Bryce (1968) J. Chem. Phys, 48, 4398.
111. LL Lohr, WN Lipscomb (1963) J. Chem. Phys., 38, 1607.
112. BR McGarvey (1964) J. Chem. Phys., 41, 3743.
113. C Ribbing, K Pierloot, A Ceulemans (1998) Inorg. Chem., 37, 5227.
114. JS Griffith (1964) Mol. Phys., 8, 213.
115. EI Solomon, TC Brunold, MI Davis, JN Kemsley, SK Lee, N Lehnert, F Neese, AJ Skulan, YS Yang, J Zhou (2000) Chem. Rev., 100, 235.
116. F Neese, JM Zaleski, KE Loeb, EI Solomon (2000) J. Am. Chem. Soc., 122, 11703.
117. JS Griffith (1957) Nature, 180, 30.
118. M Kotani (1961) Prog. Theoret. Phys. Suppl., 4.
119. M Weissbluth Hemoglobin: Cooperativity and Electronic Processes, Springer, Berlin, 1973
120. SM Soltis, CE Strouse (1988) J. Am. Chem. Soc., 110, 2824.
121. CPS Taylor (1977) Biochim. Biophys. Acta, 491, 137.
122. G Palmer (1983) In: ABP Lever and HB Gray (Eds.): The Porphyrins. Vol. 2. Addison-Wesley, London, pp. 43.
123. WE Blumberg, J Peisach (1971) In: B Chance, T Yonetani and AS Mildvan (Eds.): Probes of structure and function of macromolecules and membranes. Academic Press, New York.
124. S DeVries, PJ Albracht (1979) Biochim. Biophys. Acta, 546, 334.
125. NV Shokirev, FA Walker (1998) J. Am. Chem. Soc., 120, 981.
126. EI Solomon (1984) Comments Inorg. Chem., 3, 227.
127. J Ferguson (1964) J. Chem. Phys., 40, 3406.
128. SR Desjardins, KW Penfield, SL Cohen, RL Musselman, EI Solomon (1983) J. Am. Chem. Soc., 105, 4590.
129. JC Slater (1951) Phys. Rev., 81, 385.
130. KH Johnson (1966) J. Chem. Phys., 45, 3085.
131. AA Gewirth, SL Cohen, HJ Schugar, EI Solomon (1987) Inorg. Chem., 26, 1133.
132. R Szilagyi, EI Solomon (2001) J. Phys. Chem. A, 106, 2994.
133. EI Solomon, AA Gewirth, TD Westmoreland (1989) In: AJ Hoff (Eds.): Advanced EPR. Applications in Biology and Biochemistry. Elsevier, Amsterdam, pp. 865.
134. EI Solomon, MJ Baldwin, MD Lowery (1992) Chem. Rev., 92, 521.
135. EI Solomon, MD Lowery (1993) Science, 259, 1575.
136. EI Solomon, MD Lowery (1993) In: AJWelch and SK Chapman (Eds.): The Chemistry of Copper and Zinc Triads. Royal Society of Chemistry, Camebridge, pp. 12.
137. EI Solomon, MD Lowery, LB LaCroix, DE Root (1993) Meth. Enzymol, 226, 1.
138. EI Solomon, MD Lowery, DE Root, BL Hemming (1995) In: HH Thorp and VL Pecoraro (Eds.): Mechanistic Inorganic Biochemistry. American Chemical Society, Wahington DC, pp. 121.
139. KW Penfield, RR Gay, RS Himmelwright, NC Eickman, VA Norris, HC Freeman, EI Solomon (1981) J. Am. Chem. Soc., 103, 4382.
140. KW Penfield, AA Gewirth, EI Solomon (1985) J. Am. Chem. Soc., 107, 4519.
141. AA Gewirth, EI Solomon (1988) J. Am. Chem. Soc., 110, 3811.
142. BS Gerstman, AS Brill (1985) J. Chem. Phys., 82, 1212.
143. F Neese, EI Solomon (1999)Inorg. Chem., 38, 1847.
144. RL Belford (1982) Inorg. Chem., 22, 577.
145. BR McGarvey (1967) J. Phys. Chem., 71, 51.
146. SE Shadle, JE Penner-Hahn, HJ Schugar, B Hedman, KO Hodgson, EI Solomon (1993) J. Am. Chem. Soc., 115, 767.
147. JC Deaton, MS Gebhard, EI Solomon (1989) Inorg. Chem., 28, 877.
148. MS Gebhard, JC Deaton, SA Koch, M Millar, EI Solomon (1990) J. Am. Chem. Soc., 112, 2217.
149. F Jensen (1999) Introduction to computational chemistry, Wiley, New York.
150. I Shavitt (1977) In: HF Schaefer III (Eds.): Methods of Electronic Structure Theory. Plenum Press, New York, pp. 189ff.
151. PEM Siegbahn (1992) In: BO Roos (Eds.): Lecture Notes in Quantum Chemistry. Springer, Berlin, pp. 255 ff.
152. CD Sherill, HF Schaefer III (1999) Adv. Quant. Chem., 34, 143.
153. R Manne, MC Zerner (1986) Int. J. Quant. Chem. Symp., 19, 165.
154. M Kotzian, N Rösch, MC Zerner (1991) Int. J. Quant. Chem. Symp., 25, 545.
155. F Neese (2001) Int. J. Quant. Chem., 83, 104.
156. RG Parr, W Yang (1989) Density Functional Theory of Atoms and Molecules, Oxford University Press, Oxford.
157. P Hohenberg, W Kohn (1964) Phys. Rev. B, 136, 864.
158. W Kohn, LJ Sham (1965) Phys. Rev., A140, 1133.
159. T Ziegler (1991) Chem. Rev., 91, 651.
160. RG Parr, W Yang (1995) Annu. Rev. Phys. Chem., 46, 701.
161. AD Becke (1995) In: DR Yarkony (Eds.): Modern Electronic Structure Theory. Part II. World Scientific, Singapore, pp. 1022.
162. NC Handy (1995) In: D Bicout and M Field (Eds.): Quantum Mechanical Simulation Methods For StudyingBiological Systems. Springer, Berlin, pp. 1.
163. JC Slater (1972) Adv. Quant. Chem., 6, 1.
164. BB Laird, RB Ross, T Ziegler (1996) In: BB Laird, RB Ross and T Ziegler (Eds.): Chemical Applications of Density Functional Theory. American Chemical Society, Washington D.C., pp. 1.
165. EJ Baerends, OV Gritsenko, R van Leeuwen (1996) In: BB Laird, RB Ross and T Ziegler (Eds.): Chemical Applications of Density-Functional Theory. American Chemical Society, Washington DC.
166. JP Perdew, K Burke, M Ernzerhof (1996) In: BB Laird, RB Ross and T Ziegler (Eds.): Chemical Applications of Density Functional Theory. American Chemical Society, Washington D.C., pp. 453.
167. FM Bickelhaupt, EJ Baerends (2000) In: KB Lipkowitz and DB Boyd (Eds.): Reviews in Computational Chemistry. Vol. 15. Wiley-VCH, New York, pp 1.
168. C Adamo, A di Matteo, V Barone (2000) Adv. Quant. Chem., 36, 45.
169. AD Becke (1988) Phys. Rev. A., 38, 3098.
170. AD Becke (1993) J. Chem. Phys, 98, 1372.
171. AD Becke (1993) J. Chem. Phys, 98, 5648.
172. C Lee, W Yang, RG Parr (1988) Phys. Rev. B., 37, 785.
173. JP Perdew (1986)Phys, Rev. B., 33, 8822.
174. W Koch, MC Holthausen (2000) A Chemist's guide to Density Functional Theory, Wiley-VCH, Weinheim.
175. AD Becke (1988) J. Chem. Phys., 88, 2547.
176. O Treutler, R Ahlrichs (1994) J. Chem. Phys, 102, 346.
177. RM Stevens, RM Pitzer, WN Lipscomb (1963) J. Chem. Phys., 38, 550.
178. R Moccia (1970) Chem. Phys. Lett., 5, 260.
179. R Moccia (1970) Chem. Phys. Lett., 5, 265.
180. M Häser, R Ahlrichs, HP Baron, P Weis, H Horn (1992) Theor. Chim. Acta, 83, 455.
181. JL Dodds, R McWeeny, AJ Sadlej (1977) Molec. Phys., 34, 1779.
182. GHF Diercksen, R McWeeny (1966) J. Chem. Phys., 44, 3554.
183. ST Epstein (1974) The Variation Method in Quantum Chemistry, Academic Press, New York.
184. R Bauernschmitt, R Ahlrichs (1996) Chem. Phys. Lett., 256, 454.
185. G Vignale, M Rasolt, DJW Geldart (1990) Advan. Quant. Chem., 21, 235.
186. EKU Gross, JF Dobson, M Petersilka (1996) Density functional theory, Springer, Berlin.
187. SM Colwell, NC Handy (1994) Chem. Phys. Lett., 217, 271.
188. SM Colwell, CW Murray, NC Handy, RD Amos (1993) Chem. Phys. Lett., 210, 261.
189. JA Pople, R Krishnan, HB Schlegel, JS Binkley (1979) Int. J. Quant. Chem.: Quant. Chem. Symp., 13, 225.
190. Y Osamura, Y Yamaguchi, P Saxe, DJ Fox, MA Vinvent, HF Schaefer III (1983) J. Mol. Struc. (Theochem), 103, 183.
191. C Chang, M Pelissier, P Durand (1986) Physica Scripta, 34, 394.
192. E van Lenthe, JG Snijders, EJ Baerends (1993) J. Chem. Phys., 99, 4597.
193. E van Lenthe, EJ Baerends, JG Snijders (1994) J. Chem. Phys., 101, 4783.
194. E van Lenthe, JG Snijders, EJ Baerends (1996) J. Chem. Phys., 105, 6505.
195. PHT Phillipsen, E van Lenthe, JG Snijders, EJ Baerends (1996) Phys. Rev. B, 56, 13556.
196. C van Wüllen (1998) J. Chem. Phys., 109, 392.
197. S Faas, JH van Lenthe, AC Hennum (2000) J. Chem. Phys., 113, 4052.
198. E van Lenthe, PES Wormer, A van der Avoird (1997) J. Chem. Phys., 107, 2488.
199. E van Lenthe, A van der Avoird, ES Wormer (1998)J. Chem. Phys., 108, 4783.
200. E van Lenthe, EJ Baerends (2000) J. Chem. Phys., 112, 8279.
201. M Douglas, NM Kroll (1974) Annals Phys., 82, 89.
202. BA Hess (1985) Phys. Rev. A, 32, 756.
203. BA Hess (1986) Phys. Rev. A, 33, 3742.
204. M Mayer, S Krüger, N Rösch (2001) J. Chem. Phys., 115, 4411.
205. L Gagliardi, NC Handy, AG Ioannou, CK Skylaris, S Spencer, A Willets, AM Simper (1998) Chem. Phys. Lett., 283, 187.
206. L Gagliardi, B Schimmelpfennig, L Maron, U Wahlgren, A Willets (2001) Chem. Phys. Lett., 344, 207.
207. A Bencini, C Benelli, D Gateschi (1984) Coord. Chem. Rev., 60, 131.
208. J Ridley, MC Zerner (1973) Theor. Chim. Acta, 32, 111.
209. MC Zerner, GH Loew, RF Kirchner, UT Mueller-Westerhoff (1980) J. Am. Chem. Soc., 102, 589.
210. WP Anderson, WD Edwards, MC Zerner (1986) Inorg. Chem., 25, 272.
211. C Zerner (1990) In: KB Lipkowitz and DB Boyd (Eds.): Reviews in Computational Chemistry. Vol. 2. VCH, Heidelberg, pp. 315.
212. MC Zerner (1992) In: DR Salahub and N Russo (Eds.): Metal-Ligand Interactions: from Atoms, to Clusters, to Surfaces. Kluwer Academic publishers, Amsterdam, pp. 101.
213. MC Zerner (1996) In: N Russo and DR Salahub (Eds.): Metal Ligand Interactions. Kluwer Academic, Amsterdam, pp. 493.
214. F Neese, EI Solomon (1998) J. Am. Chem. Soc., 120, 12829.
215. MI Davis, AM Orville, F Neese, JM Zaleski, JD Lipscomb, EI Solomon (2001) J. Am. Chem. Soc., (in press.
216. TC Brunold (2001) personal communication.
217. O Kahn (1993) Molecular Magnetism, VCH Publishers, New York.
218. W Kutzelnigg (1980) Isr. J. Chem., 19, 193.
219. W Kutzelnigg, U Fleischer, M Schindler (1990) In: P Diehl, E Fluck, H Günther, R Kosfield and J Seeling (Eds.): NMR basic principles and progress. Springer, Heidelberg.
220. VG Malkin, OL Malkina, LA Eriksson, DR Salahub (1994) In: JM Seminario and P Politzer (Eds.): Modern density functional theory: a tool for chemistry. Elsevier, Amsterdam.
221. G Schreckenbach, T Ziegler (1998) Theor. Chem. Acc., 99, 71.
222. T Helgaker, M Jaszunski, K Ruud (1999) Chem. Rev., 99, 293.
223. M Kaupp, VG Malkin, OL Malkina (1998) In: PvR Schleyer (Eds.): Encyclopedia of Computational Chemistry. Wiley, Chichester.
224. AV Luzanov, EN Babich, VV Ivanov (1994) J. Mol. Struc. (Theochem), 311, 211.
225. F London (1937) J. Phys. Radium, 8, 397.
226. R Ditchfield (1974) Molec. Phys., 27, 789.
227. K Wolisnki, JF Hinton, P Pulay (1990) J. Am. Chem. Soc., 112, 8251.
228. K Ruud, T Helgaker, R Kobayashi, P Jorgensen, HJA Jensen (1993) J. Chem. Phys., 99, 3847.
229. K Ruud, T Helgaker, KL Bak, HJA Jensen (1994) J. Chem. Phys., 100, 8178.
230. JCC Chan, SCF Au-Yeung (1997) J. Mol. Struc. (Theochem), 393, 93.
231. JM Foster, SF Boys (1963) Rev. Mod. Phys., 32, 296.
232. C Edminston, K Rüdenberg (1963) Rev. Mod. Phys., 35, 457.
233. J Pipek, PG Mezey (1989) J. Chem. Phys., 90, 4916.
234. AE Hansen, TD Bouman (1985) J. Chem. Phys., 82, 5035.
235. GH Lushington, P Bündgen, F Grein (1995) Int. J. Quant. Chem., 55, 377.
236. GH Lushington, F Grein (1996) Theor. Chim. Acta, 93, 259.
237. GH Lushington, F Grein (1996) Int. J. Quant. Chem.: Quant. Chem. Symp., 30, 467.
238. GH Lushington, F Grein (1997) J. Chem. Phys., 106, 3292.
239. GH Lushington (2000) J. Phys. Chem. A., 104, 2969.
240. PJ Bruna, F Grein (2000) Int. J. Quant. Chem., 77, 324.
241. O Vahtras, B Minaev, H Agren (1997) Chem. Phys. Lett., 281, 186.
242. M Engström, B Minaev, O Vahtras, H Agren (1998) Chem. Phys. Lett., 237, 149.
243. M Engström, O Vahtras, H Agren (1999) Chem. Phys. Lett., 243, 263.
244. M Engström, F Himo, H Agren (2000) Chem. Phys. Lett., 319, 191.
245. M Engström, R Owenius, O Vahtras (2001) Chem. Phys. Lett., 338, 407.
246. D Jayatilaka (1998) J. Chem. Phys., 108, 7587.
247. ML Mader, F Neese, MD Carducci, AM Raitsimring, AV Astashkin, JH Enemark (2000) ABS. PAP. AM. CHEM. SOC., 219, 79.
248. R Angstl (1989) Chem. Phys., 132, 435.
249. E Dalgaard (1978) Proc. Roy. Soc. London (A), 361, 487.
250. YH Hsiao, MC Zerner (1999) Int. J. Quant. Chem., 75, 577.
251. CP Keijzers, HJM De Vries, A van der Avoird (1971) Inorg. Chem., 11, 1338.
252. CP Keijzers, E De Boer (1974) Molec. Phys., 29, 1007.
253. GH Loew, DA Chadwick (1974) Theor. Chim. Acta, 33, 125.
254. T Morikawa, O Kikuchi (1971) Theor. Chim. Acta, 22, 224.
255. G Peng, J Nichols, EA McCullough, JT Spence (1994) Inorg. Chem., 33, 2857.
256. M Rudin, A Schweiger, HH Günthard (1982) Molec. Phys., 47, 171.
257. J Stach, R Kirmse (1979) Z. Chem., 19, 205.
258. JT Törring, S Un, M Knüpfling, M Plato, K Möbius (1997) J. Chem. Phys., 107, 3905.
259. PJM Geurts, PCP Bouten, A van der Avoird (1980) J. Chem. Phys., 73, 1306.
260. P Belanzoni, EJ Baerends, S van Asselt, PB Langewen (1995) J. Phys. Chem., 99, 13094.
261. P Belanzoni, EJ Baerends, M Gribneau (1999) J. Phys. Chem. A., 103, 3732.
262. G Schreckenbach, T Ziegler (1997) J. Phys. Chem. A., 101, 3388.
263. S Patchkovskii, T Ziegler (1999) J. Chem. Phys., 111, 5730.
264. S Patchkovskii, T Ziegler (2000) Inorg. Chem., 39, 5354.
265. S Patchkovskii, T Ziegler (2000) J. Am. Chem. Soc., 122, 3506.
266. S Patchkovskii, T Ziegler (2001) J. Phys. Chem. A., 105, 5490.
267. E van Lenthe, A van der Avoird, WR Hagen, EJ Reijerse (2000) J. Phys. Chem. A., 104.
268. M Stein, E van Lenthe, EJ Baerends, W Lubitz (2001) J. Phys. Chem. A., 105, 416.
269. M Stein, E Van Lenthe, EJ Baerends, W Lubitz (2001) J. Am. Chem. Soc., 123, 5839.
270. P Belanzoni, E Van Lenthe, EJ Baerends (2001) J. Chem. Phys., 114, 4421.
271. OL Malkina, J Vaara, B Schimmelpfenning, M Munzarova, V Malkin, M Kaupp (2000) J. Am. Chem. Soc., 122, 9206.
272. JP Perdew, A Zunger (1981) Phys. Rev. B, 23, 5048.
273. J Garza, JA Nichols, DA Dixon (2000) J. Chem. Phys., 112, 7880.
274. J Garza, R Varga, JA Nichols, DA Dixon (2001) J. Chem. Phys., 114, 639.
275. S Patchkovskii, J Autschbach, T Ziegler (2001) J. Chem. Phys., 115, 26.
276. U Ludin, O Eriksson (2001) Int. J. Quant. Chem., 81, 247.
277. A Görling (1999) Phys. Rev. Lett., 83, 5459.
278. F Della Sala, A Görling (2001) J. Chem. Phys., 115, 5718.
279. LA Eriksson (1998) In: PvR Schleyer (Eds.): Encyclopedia Computational Chemistry. John Wiley and Sons, Chichester, pp. 952.
280. B Engels, LA Eriksson, S Lunell (1996) Adv. Quant. Chem., 27, 297.
281. ML Munzarova, P Kubacek, M Kaupp (2000) J. Am. Chem. Soc., 122, 11900.
282. RE Watson, A Freeman (1961) Phys. Rev., 123, 2027.
283. T Helgaker, PR Taylor (1995) In: D Yarkony (Eds.): Modern Electronic Structure Theory, World Scientific, Singapore, pp. 725.
284. V Barone (1996) In: DP Chong (Eds.): Recent Advances in Density Functional Methods, World Scientific, Singpaore.
285. ML Munzarova, M Kaupp (1999) J. Phys. Chem. A, 103, 9966.
286. C Balagopalakrishna, JT Kimbrough, TD Westmoreland (1996) Inorg. Chem., 35, 7758.
287. JE Huyett, SB Choudhury, DM Eichorn, PA Bryngelson, MJ Maroney, BM Hoffman (1998) Inorg. Chem., 37, 1361
288. LB Knight, JG Kaup, B Petzold, R Ayyad, TK Ghanty, ER Davidson (1999) J. Chem. Phys., 110, 5658.
289. RG Hayes (2000) Inorg. Chem., 39, 156.
290. F Neese (2001) J. Phys. Chem. A., 105, 4290.
291. PJ Hay (1978) J Am Chem Soc, 100, 2411.
292. L Noodelman, EJ Baerends (1984) J. Am. Chem. Soc., 106, 2316.
293. AR Jaszewski, J Jezierska (2001) Chem. Phys. Lett., 343, 571.
294. EI Solomon, MJ Baldwin, MD Lowery (1992) Chem. Rev., 92, 521.
295. MM Werst, CE Davoust, BM Hoffman (1991) J. Am. Chem. Soc., 113, 1533.
296. M van Gastel, JWA Coremans, LJC Jeuken, GW Canters, EJJ Groenen (1997) J. Am. Chem. Soc., 119, 4726.
297. JWA Coremans, M van Gastel, OG Poluektov, T Groenen, T den Blaauwen, G van Pouderoyen, GW Canters, H Nar, C Hammann, A Messerschmidt (1995) Chem. Phys. Lett., 235, 202.
298. JWA Coremans, OG Poluektov, EJJ Groenen, GW Canters, H Nar, A Messerschmidt (1996) J. Am. Chem. Soc., 118, 12141.
299. JE Roberts, JF Cline, V Lum, H Freeman, HB Gray, J Peisach, B Reinhammar, BM Hoffman (1984) J. Am. Chem. Soc., 106, 5324.
300. CP Keijzers, D Snaathorst (1980) Chem. Phys. Lett., 69, 348.
301. HJ Scholl, J Hütterman (1992) J. Phys. Chem., 96, 9684.
302. E Clementi, DL Raimondi (1963) J. Chem. Phys., 38, 2686.
303. AK Koh, DJ Miller (1985) At. Nucl. Data Tables, 33, 235.