Problems
139
TM
Energy [E h ]
ˆ
S 2
Φ HS
Φ BS
Φ HS
Φ BS
Cu 2+ −4061.7435920 −4061.7442381 2.0035 0.9957
Ni 2+ −3797.4742498 −3797.4767694 6.0083 1.9931
Mn 2+ −3082.7586297 −3082.7630415 30.0086 4.9936
(b) Calculate J in the Cu complex combining Eqs. 4.67 and 4.78 using ρ α−β is 0.6864
and 0.6757 for HS and BS, respectively.
References
1. O. Kahn, B. Briat, J. Chem. Soc., Faraday Trans. 2(72), 268 (1976)
2. P.J. Hay, J.C. Thibeault, R.J. Hoffmann, J. Am. Chem. Soc. 97, 4884 (1975)
3. H.M. McConnell, J. Chem. Phys. 39, 1910 (1963)
4. M. Deumal, J.J. Novoa, M.J. Bearpark, P. Celani, M. Olivucci, M.A. Robb, J. Phys. Chem. A
102, 8404 (1998)
5. J.J. Novoa, M. Deumal, Struct. Bond. 100, 33 (2001)
6. E.Ruiz,P .Alemany ,S.Alvarez,J.Cano,J.Am.Chem.Soc.119, 1297 (1997)
7. O. Kahn, Molecular Magnetism (VCH Publishers, New York, 1993)
8. J.P. Launay, M. Verdaguer, Electrons in Molecules: From Basic Principles to Molecular Electronics (Oxford University Press, Oxford, 2014)
9. O. Kahn, J. Galy, Y. Journaux, J. Jaud, I. Morgenstern-Badarau, J. Am. Chem. Soc. 104, 2165
(1982)
10. R. Costa, A. Garcia, J. Ribas, T. Mallah, Y. Journaux, J. Sletten, X. Solans, V. Rodríguez, Inorg.
Chem. 32, 3733 (1993)
11. T. Helgaker, P. Jørgensen, J. Olsen, Molecular Electronic-structure Theory (Wiley, Chichester,
2000)
12. J. Miralles, O. Castell, R. Caballol, J.P. Malrieu, Chem. Phys. 172, 33 (1993)
13. K. Andersson, P.Å. Malmqvist, B.O. Roos, J. Chem. Phys. 96, 1218 (1992)
14. C. Angeli, R. Cimiraglia, S. Evangelisti, T. Leininger, J.P. Malrieu, J. Chem. Phys. 114, 10252
(2001)
15. C. Angeli, R. Cimiraglia, J.P. Malrieu, J. Chem. Phys. 117(20), 9138 (2002)
16. K.G. Dyall, J. Chem. Phys. 102, 4909 (1995)
17. J.P. Malrieu, R. Caballol, C.J. Calzado, C. de Graaf, N. Guihéry, Chem. Rev. 114, 429 (2014)
18. R. Caballol, O. Castell, F. Illas, I. de P.R. Moreira, J.P. Malrieu, J. Phys. Chem. A 101(42),
7860 (1997)
19. E. Ruiz, J. Cano, S. Alvarez, P. Alemany, J. Comput. Chem. 20(13), 1391 (1999)
20. K. Yamaguchi, H. Fukui, T. Fueno, Chem. Lett. 15, 625 (1986)
21. L. Noodleman, J. Chem. Phys. 74, 5737 (1981)
22. J.P .Perdew ,A.Savin,K.Burke,Phys.Rev .A51(6), 4531 (1995)
23. M. Filatov, S. Shaik, Chem. Phys. Lett. 288, 689 (1998)
24. M. Filatov, S. Shaik, Chem. Phys. Lett. 304, 429 (1999)
25. A.I. Krylov, Chem. Phys. Lett. 350, 522 (2001)
26. Y.A. Bernard, Y. Shao, A.I. Krylov, J. Chem. Phys. 136, 204103 (2012)
27. B. Kaduk, T. Kowalczyk, T. Van Voorhis, Chem. Rev. 112, 321 (2012)
139
TM
Energy [E h ]
ˆ
S 2
Φ HS
Φ BS
Φ HS
Φ BS
Cu 2+ −4061.7435920 −4061.7442381 2.0035 0.9957
Ni 2+ −3797.4742498 −3797.4767694 6.0083 1.9931
Mn 2+ −3082.7586297 −3082.7630415 30.0086 4.9936
(b) Calculate J in the Cu complex combining Eqs. 4.67 and 4.78 using ρ α−β is 0.6864
and 0.6757 for HS and BS, respectively.
References
1. O. Kahn, B. Briat, J. Chem. Soc., Faraday Trans. 2(72), 268 (1976)
2. P.J. Hay, J.C. Thibeault, R.J. Hoffmann, J. Am. Chem. Soc. 97, 4884 (1975)
3. H.M. McConnell, J. Chem. Phys. 39, 1910 (1963)
4. M. Deumal, J.J. Novoa, M.J. Bearpark, P. Celani, M. Olivucci, M.A. Robb, J. Phys. Chem. A
102, 8404 (1998)
5. J.J. Novoa, M. Deumal, Struct. Bond. 100, 33 (2001)
6. E.Ruiz,P .Alemany ,S.Alvarez,J.Cano,J.Am.Chem.Soc.119, 1297 (1997)
7. O. Kahn, Molecular Magnetism (VCH Publishers, New York, 1993)
8. J.P. Launay, M. Verdaguer, Electrons in Molecules: From Basic Principles to Molecular Electronics (Oxford University Press, Oxford, 2014)
9. O. Kahn, J. Galy, Y. Journaux, J. Jaud, I. Morgenstern-Badarau, J. Am. Chem. Soc. 104, 2165
(1982)
10. R. Costa, A. Garcia, J. Ribas, T. Mallah, Y. Journaux, J. Sletten, X. Solans, V. Rodríguez, Inorg.
Chem. 32, 3733 (1993)
11. T. Helgaker, P. Jørgensen, J. Olsen, Molecular Electronic-structure Theory (Wiley, Chichester,
2000)
12. J. Miralles, O. Castell, R. Caballol, J.P. Malrieu, Chem. Phys. 172, 33 (1993)
13. K. Andersson, P.Å. Malmqvist, B.O. Roos, J. Chem. Phys. 96, 1218 (1992)
14. C. Angeli, R. Cimiraglia, S. Evangelisti, T. Leininger, J.P. Malrieu, J. Chem. Phys. 114, 10252
(2001)
15. C. Angeli, R. Cimiraglia, J.P. Malrieu, J. Chem. Phys. 117(20), 9138 (2002)
16. K.G. Dyall, J. Chem. Phys. 102, 4909 (1995)
17. J.P. Malrieu, R. Caballol, C.J. Calzado, C. de Graaf, N. Guihéry, Chem. Rev. 114, 429 (2014)
18. R. Caballol, O. Castell, F. Illas, I. de P.R. Moreira, J.P. Malrieu, J. Phys. Chem. A 101(42),
7860 (1997)
19. E. Ruiz, J. Cano, S. Alvarez, P. Alemany, J. Comput. Chem. 20(13), 1391 (1999)
20. K. Yamaguchi, H. Fukui, T. Fueno, Chem. Lett. 15, 625 (1986)
21. L. Noodleman, J. Chem. Phys. 74, 5737 (1981)
22. J.P .Perdew ,A.Savin,K.Burke,Phys.Rev .A51(6), 4531 (1995)
23. M. Filatov, S. Shaik, Chem. Phys. Lett. 288, 689 (1998)
24. M. Filatov, S. Shaik, Chem. Phys. Lett. 304, 429 (1999)
25. A.I. Krylov, Chem. Phys. Lett. 350, 522 (2001)
26. Y.A. Bernard, Y. Shao, A.I. Krylov, J. Chem. Phys. 136, 204103 (2012)
27. B. Kaduk, T. Kowalczyk, T. Van Voorhis, Chem. Rev. 112, 321 (2012)