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

By Per-Olov Löwdin

ISBN-10: 0080582273

ISBN-13: 9780080582276

ISBN-10: 0120348020

ISBN-13: 9780120348022

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Advan. Quant. Chem. 1, 203. , and ENGELSTATTER, H. (1954). Z. Phys. Chem. 1, 142. LANL-ISHOFF, R. (1936). Z. Physik 102,201. LEROY,G . (1964). Bull. Chim. Beiges 73, 166. LYKOS,P. G. (1961). J. Chem. Phys. 35, 1249. LYKOS,P. G. (1964). Advan. Quant. Chem. 1, 171. LYKOS,P. G . , and PARR,R. G. (1956). J . Chem. 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.

D. Matrix Elements between Nonneighbors Both the Huckel parameters = '(pIFlv) and of Eqs. (53), (79), and (74) are usually assumed to vanish when p and v are nonneighbors. However, as was mentioned above, the Hiickel approximation should firtr Zero Differential Overlap 43 reasonably correspond to a ZDO approximation including all the firstorder terms. In this approximation the matrix elements of H'O'" between nonneighbors will certainly vanish, but - +PpvyPv in Eq. (53) will still remain. It is usually assumed that these terms are small.

And SHAWIT,I. J. Chem. Phys. 36, 550. , and ROOTHAAN, C. C. J. Rev. Mod. Phys. 32,219. KOOPMANS, T. A. (1933)Physica 1, 104. C. J. (1951). Rev. Mod. Phys. 23,69. PARR,R. ,and JOY,H. W. (1957). J. Chem. Phys. 26,424. ,and TOMASI, J. (1961). Mol. Phys. 4, 193. Zero Differential Overlap in n-EIect ron Theories TNGA FlSCHER-HJALMARS Institute of Theoretical Physics University of Stockholm Stockholm, Sweden I. Introduction and Summary . 11. Basis of Zero Differential Overlap . A. Assumptions in the ZDO Scheme .

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


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