By Per-Olov Löwdin

ISBN-10: 0080582273

ISBN-13: 9780080582276

ISBN-10: 0120348020

ISBN-13: 9780120348022

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And SALEM, L. (1961). J. Chem. Phys. 34, 1914. ORLOFF,M. D. D. (1963). J. Am. Chem. 85, 3721. , and PARR,R. G. (1953). J. Chem. Phys. 21, 466 and 767. PARR,R. G. (1952). J . Chem. Phys. 20, 1499. PARR,R. G . (1960). J. Chem. Phys. 33, 1184. PARR,R. G. (1963). ” Benjamin, New York. 46 lnga Fircher-Hjalmarr PARR,R. , and PARISER, R. (1955). J. Chem. Phys. 23, 711. E. (1959). J . Chem. 3241. POPLE,J. A. (1953). Trans. 49, 1375. POPLE,J. A. (1955). Proc. Phys. (London) A68, 81. POPLE,J. A. (1957).

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.

Phys. 24,1166; 25, 1301. -0. (1947). Arkiv Matem. Astron. Fysik 35A, No. 9. -0. (1950). J. Chem. Phys. 18, 365 (1950). -0. (1953). J . Chem. Phys. 21, 496. -0. (1955). Svensk Kem. Tidskr. 67, 380. , FORSTERUNG, H. , and KUHN,H. (1963). Tetrahedron 19 Suppl. 2,243. MCWEENY,R. (1955). Proc. Roy. (London) A227,288. MCWEENY,R. (1956). Proc. Roy. (London) A237, 355. MCWEENY,R. (1964). -0. Lowdin and B. 305. Academic Press, New York. R. S. J. Am. Chem. 76,4770. , PICKETT,L. , and MULLIKEN, MULLIKEN, R.

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