The nature of multiple bonds. 2. Significance of the perfect-pairing approximation
β Scribed by Schultz, Peter A.; Messmer, Richard P.
- Book ID
- 127170216
- Publisher
- American Chemical Society
- Year
- 1993
- Tongue
- English
- Weight
- 553 KB
- Volume
- 115
- Category
- Article
- ISSN
- 0002-7863
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π SIMILAR VOLUMES
A computational method based on a rapidly convergent form of the unlinked cluster expansion is presented, &&G's CoupIed-pair approximation (CPA) is derived in a basis of partially non-orthogonal orbitals which transform each palr function to diagonal form; this produces a simple (non-variational) se
Possible sources of the error compensation effect of the Mull&en approximation for 1ocallLBd bond orbItal overlap densities are discussed in terms of Ruedenberg's expansion. The Mullken approximalion has hen applied previously for one-and two-electron imegrals to simplify bond-bond pair potentials w