Advances in quantum chemistry. / Volume 5 by Per-Olov Löwdin

By Per-Olov Löwdin

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A. Physical Pictures, Variation Principle, Binding Energy B. Competition between Virtual Kinetic and Potential Energies, Virial . . . . Theorem. . . 111. Wave functions and Densities in the Ground State A. Wave functions , . . . . B. Comparison of Molecule and Separated Atoms . . IV. The Origin of Binding in the Ground State . . . A. Variational Considerations . . . . . . B. Geometric Partitioning of the Kinetic Energy . C. Geometric Partitioning of the Potential Energy .

Contribution No. 355 from the Department of Chemistry, Tufts University. 28 28 29 33 37 37 39 41 41 43 47 52 56 56 58 60 63 67 73 73 74 75 t Work was performed in part in the Ames Laboratory of the U. S. Atomic Energy Commission, Contribution No. 2233. 27 M. J. Feinberg, K. Ruedenberg, and E. L. Mehler D. Expansive Promotion . . . . E. Orbital Analysis of the Antibinding Energy . , . VII. Dependence upon the Internuclear Distance A. Orbital Partitioning . , . . B. Competition between Promotion and Interference .

In “Reactivity of the Photoexcited Organic Molecule,” p. 171. Wiley (Interscience), New York. DAUDEL, R. (1967). Adv. in Quantum Chem. 3, 161. DAUDEL, R. (1967). ” Gauthier Villars Paris. 0. (1967). Compt. Rend. 264,1267. , and CHALVET, 0. (1950). Bull. Chim. France. 17, 66. DE BIE, D. , and HAVINGA, E. (1965). Tetrahedron, 21, 2359. DEWAR, M. J. S. (1952). J. Am. Chem. 74, 3341. DUFRAISSE, C. (1955). Exp. Supple. 11, 57. , BASSELIER, J. , and NGUYEN KIMCUONG (1965). Compt. Rend. 260, 5031. ETIENNE, A.

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