Prediction of molecular orbital symmetries from localized pair models
β Scribed by Thompson, Herbert Bradford
- Book ID
- 126205752
- Publisher
- American Chemical Society
- Year
- 1968
- Tongue
- English
- Weight
- 596 KB
- Volume
- 7
- Category
- Article
- ISSN
- 0020-1669
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π SIMILAR VOLUMES
## Abstract A formalism is suggested of the soβcalled local symmetricized orbitals to be used for the construction of a symmetricized basis in molecular electronic structure calculations. The local symmetricized orbitals are defined as additive contributions to the symmetry orbitals of a molecule t
Ab IN:IO LCAO UO SCI' calcularions habe been pertormed on CO znd Nz Smgle-orbttal relaxtlon energy conu~butlons obtxncd by means of molecular orbttals wth Mierent locahzat~on character are compared Althou\_eh satisfactory agreement x%tth duectiy calculated relaxation enzrgx has been found m all cast