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Advances in quantum chemistry. / Volume 2 by Per-Olov Löwdin

By Per-Olov Löwdin

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25 27 27 29 30 31 34 38 39 39 40 41 42 43 45 1. Introduction and Summary In theoretical investigations of the electronic structure of large molecules with more or less complicated conformation complete theoretical calculations cannot be carried out at present or in the near future. All methods applied to large molecules must therefore include considerable simplifications. Especially, investigators of unsaturated systems have almost invariably assumed that it is a satisfactory approximation to study the distribution of the mobile electrons within a frame of the nuclei and the localized electrons with fixed distribution.

London) A68, 81. POPLE,J. A. (1957). J. Phys. Chem. 61, 6. ROOTHAAN, C. C. J. (1951). Rev. Mod. Phys. 23, 69. c. J. (1960). Rev. Mod. Phys. 32, 179. (1958). J. Chem. Phys. 29, 1232. RUEDENBERG, K. (1961). J. Chem. Phys. 34, 1861, 1878, 1884, 1892, 1897, 1907. SLATER, J. C. (1930). Phys. Rev. 35, 509. SLATER, J. C. (1951). J. Cheni. Phys. 19, 220. , JR. (1961). ” Wiley, New York. WANNER,G. H. (1937). Phys Rev. 52, 191. , and MANN,D. E. (1949). J. Chem. Phys. 17,264. Theory of Atomic Hyperfine Structure S .

The effects which concern us here are, however, of the latter category and we must begin with a more fundamental theory of the electron. As soon as we consider magnetic interactions of any sort we are inextricably involved with relativity. To see this we recall that magnetic effects are represented by introduction into the Hamiltonian of terms of the type (e/c)A, where A is the vector potential. In nonrelativistic mechanics c + co so that we could not have any magnetic effects in a rigorously consistent nonrelativistic theory.

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