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Quantum-Mechanical Calculation of One-Electron Properties. I. General Formulation

Karplus, Martin and Kuppermann, Aron and Isaacson, Leonard M. (1958) Quantum-Mechanical Calculation of One-Electron Properties. I. General Formulation. Journal of Chemical Physics, 29 (6). pp. 1240-1246. ISSN 0021-9606.

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For a one-electron operator, general formulas for weighted transition functions, weighted density functions, and their integrals are introduced. A detailed treatment is given of the expressions that are obtained from these formulas when they are applied to a system whose wave functions are expanded in a series of determinants of one-electron spin orbitals. Explicit consideration is given to the nonorthogonality problem and a method for the exact inclusion of overlap terms is formulated. The simplifications resulting from the use of the single determinant approximation and orthonormal functions are discussed. A brief evaluation of the suitability of the formulation for digital computer calculation is given.

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Additional Information:© 1958 American Institute of Physics. Received 15 April 1958. Work supported in part by grants from the University of Illinois Graduate Research Board and the National Science Foundation.
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ID Code:12225
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Deposited On:29 Oct 2008 22:51
Last Modified:26 Dec 2012 10:28

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