Advances in Quantum Chemistry - download pdf or read online

By Per-Olov Lowdin

ISBN-10: 0080582265

ISBN-13: 9780080582269

ISBN-10: 0120348012

ISBN-13: 9780120348015


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111. The Spin-Free Formulation of Quantum Chemistry . . A. Construction of Pair Operators . . . B. Construction of Spin-Free Pair Functions . . C. Matrix Elements . . . . . D. The Pairing Concept . . . . E. An Exclusion Principle . . . . F. Two Useful Rules . . . . . IV. Finite Group Algebras and Quantum Mechanics . . A. An Introduction to Finite Group Algebras . . B. The Matric Projector . . . C. Application to Quantum Mechanics . . . V. The Permutation Algebra .

G . W. , and his student L. E. Johnson have been incorporating the spin-orbit interaction and the relativistic effects into the calculation, on a perturbation basis, and are now able to handle crystals containing heavy atoms on a relativistic basis. We are working on the problem of self-consistency, and on the inclusion of crystal-field terms in the potential, that is, terms involving departures from the assumption that the potential is spherically symmetrical within the spheres and constant outside.

Mattheiss, in unpublished work, has studied the ferromagnetic nature of 50 Slater nickel in the way previously discussed for iron, and has shown that here too we get a good picture of the ferromagnetism from these energy bands. Conclusions regarding the ferromagnetism of nickel, the antiferromagnetism of chromium, and various features of the energy bands of these transition elements have been discussed by various writers from other institutions, including Lomer ( I 962), Phillips ( 1 964), and Ehrenreich et a/.

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Advances in Quantum Chemistry by Per-Olov Lowdin

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