Abstract
Since the earliest days of Xα theory, there has been widespread interest in applying density functional theories (as they are now called) to practical problems in transition metal systems (Slater, 1974). In earlier times this interest was driven in large part by the computational difficulties involved in more conventional calculations for clusters containing hundreds of electrons. While such concerns are still in force, there is growing point of view that treats density functional theory as a complementary first-principles approach which may be developed into something more than an inexpensive substitute for ab initio wavefunctions calculations (Parr and Yang, 1989).
This is a preview of subscription content, log in via an institution.
Buying options
Tax calculation will be finalised at checkout
Purchases are for personal use only
Learn about institutional subscriptionsPreview
Unable to display preview. Download preview PDF.
References
Aizman A. and Case, DA., 1982, J. Am. Chem. Soc. 104:3269–3279.
Anderson, P.W. and Hasagawa, H., 1955, Phys. Rev. 100:675–681.
Becke, A.D., 1986, J. Chem. Phys. 84:4524–4529.
Becke, A.D., 1989, The Challenge of d and f Electrons, (Salahub, D.R., Zerner, M.C., Eds.) pp. 165–179, American Chemical Society, Washington, D.C.
Belinskii, M.I., 1987, Mol. Phys. 60:793–819.
Bertrand, P. and Gayda, J.-P., 1982, Biochim. Biophys. Acta 680:331–225.
Bickelhaupt, F.M., Baerends, E.J., Ravenek, W., 1990, Inorg. Chem. 29:350–354.
Boerrigter, P.M., Te Velde, G., Baerends, E.J., 1988, Int. J. Quantum Chem. 33:87–113.
Borshch, S.A., Kotov, I.N., Bersuker, I.B., 1985, Sov. J. Chem. Phys. 3:1009–1016.
Borshch, S.A., Chibotaru, L.F., 1989, Chem. Phys. 135:375–380.
Carney, M.J., Papaefthymiou, G.C., Spartalian, K., Frankel, R.B., Holm, R.H., 1988, J. Am. Chem. Soc. 110:6084–6095.
Ceperly, D.M., Alder, B.J., 1980, Phys. Rev. Lett. 45:566–569.
Day, E.P., Peterson, J., Bonvoisin, J.J., Moura, I. and Moura, J.J.G., 1988, J. Biol. Chem. 263:3684–3689.
Dunlap, B.I., 1987, Ab Initio Methods in Quantum Chemistry—II (Edited by Lawley, K.P.) pp. 287–318, John Wiley, New York.
Girerd, J.J., 1983, J. Chem. Phys. 79:1766–1775.
Girerd, J.J., Papaefthymiou, G.C., Watson, A.D., Gamp, E., Hagen, K.S., Edelstein, N., Frankel, R.B., Holm, R.H., 1984, J. Am. Chem. Soc. 106:5941–5947.
Geurts, P.J.M., Gosselink, J.W., van der Avoird, A., Baerends, E.J., and Snijders, J.G., 1980, Chem. Phys. 46:133.
Huheey, J.E., 1979, Inorganic Chemistry, 2nd ed., p.839–851. Harper and Row International Edition, New York.
Jordanov, J., Roth, E.K.H., Fries, P.H., Noodleman, L. 1990, Inorg. Chem., in press.
MacMahon, T.J., Jackson, T.C., Freiser, B.S., 1989, J. Am. Chem. Soc. 111. 421–428.
Middleton, P., Dickson, D.P.E., Johnson, C.E., Rush, J.D. 1978, Eur. J. Biochem. 88:135–114.
Moulis, J.-M., Lutz, J., Gaillard, J. and Noodleman, L., 1988, Biochemistry 27:8712–8719.
Münck, E., Papaefthymiou, V., Surerus, K.K., Girerd, J.J., 1988, Metal Clusters in Proteins, ACS Symposium Series 372, (Edited by Que, L., Jr.), Chapter 15, American Chemical Society, Washington, D.C.
Noodleman, L., 1981, J. Chem. Phys. 74:5737–5743.
Noodleman, L. and Baerends, E.J., 1984, J. Am. Chem. Soc. 106:2316–2327.
Noodleman, L., Norman, J.G. Jr., Osborne, J.H., Aizman, A. and Case, D.A., 1985, J. Am. Chem. Soc. 107:3418–3426.
Noodleman, L. and Davidson, E.R., 1986, Chem. Phys. 109:131–143.
Noodleman, L., 1988, Inorg. Chem. 27:3677–3679.
Noodleman, L., Aizman, A. and Case, D.A., 1988, J. Am. Chem. Soc. 110:1001–1005.
Noodleman, L., Case, D.A. and Sontum, S.F., 1989, J. Chim. Phys. 86:743–755.
Noodleman, 1990, Inorg. Chem. (in press).
Norman, J.G. Jr., and Jackeis, S.C., 1975, J. Am. Chem. Soc. 97:3833.
Norman, J.G. Jr., Kaibacher, B.J., Jackeis, S.C., 1978, J. Chem. Soc. Chem. Commun. 1027.
Norman, J.G. Jr., Ryan, P.B. and Noodleman, L., 1980, J. Am. Chem. Soc. 102:4279.
Papaefthymiou, G.C., Laskowski, E.J., Frota-Pessoa, S., Frankel, R.B., Holm, R.H. 1982, Inorg. Chem. 21:1723–1728.
Papaefthymiou, V., Girerd, J.J., Moura, I., Moura, J.J.G., Munck, E., 1987, J. Am. Chem. Soc. 109:4703–4710.
Painter, G.S., 1981, Phys. Rev. B 24:4264–4270.
Parr, R.G. and Yang, W., 1989, Density-Functional Theory of Atoms and Molecules, Oxford University Press, New York.
Ravenek, W., 1989, Scientific Computing on Supercomputers (Edited by J.T. Devreese and P.E. Van Camp), pp. 201–218, Plenum, New York.
Sands, R.H., Dunham, W.R., 19751975, Quart. Rev. Biophys. 7:443–504.
Slater, J.C., 1974, Quantum Theory of Molecules and Solids, McGraw-Hill, New York.
Sontum, S.F., Noodleman, L. and Case, D.A., 1989, The Challenge of d and f Electrons (Edited by D. Salahub and M.C. Zerner), pp. 366–377, American Chemical Society, Washington, D.C.
Stoll, H., Pavlidou, C.M.E., Preuss, H., 1978, Theoret. Chim. Acta 149:143–149.
Stoll, H., Golka, E., Preuss, H., 1980, Theoret. Chim. Acta 55:29–41.
Vosko, S.H., Wilk, L., Nusair, 1980, Can. J. Phys. 58:1200–1211.
Yang, C.Y., Johnson, K, Holm, R.H., Norman, J.G. Jr., 1975, J. Am. Chem. Soc. 97:6596.
Ziegler, T., Rauk, A. and Baerends, E.J., 1977, Theor. Chim. Acta 43:261.
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 1991 Springer-Verlag New York, Inc.
About this chapter
Cite this chapter
Noodleman, L., Case, D.A., Baerends, E.J. (1991). Local Density Functional Approaches to Spin Coupling in Transition Metal Clusters. In: Labanowski, J.K., Andzelm, J.W. (eds) Density Functional Methods in Chemistry. Springer, New York, NY. https://doi.org/10.1007/978-1-4612-3136-3_8
Download citation
DOI: https://doi.org/10.1007/978-1-4612-3136-3_8
Publisher Name: Springer, New York, NY
Print ISBN: 978-1-4612-7809-2
Online ISBN: 978-1-4612-3136-3
eBook Packages: Springer Book Archive