A non-empirical LCAO MO SCF investigation of the ground and core-hole states of the cyclopentyl cation
โ Scribed by David T. Clark; Alan Harrison
- Publisher
- Elsevier Science
- Year
- 1982
- Tongue
- English
- Weight
- 394 KB
- Volume
- 27
- Category
- Article
- ISSN
- 0368-2048
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๐ SIMILAR VOLUMES
Non-empirical LCAO MO SCF computations have been carried out on the ground and core-hole states of various structures for the 2-butyl cation. The enhancement of weak interactions on going to the core-hole state manifold potentially provides a straightforward means of distinguishing between isomeric
Ab initio LCAO MO ASCF binding energies and relaxation energies have been computed at the STO4.31G leve1 for linear and branched alkanes (up to Cg) and are compared with experimental data. The structural dependence of binding energies and relaxation energies is discussed, and it is concluded that bi