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A non-empirical LCAO MO SCF investigation of the ground and core-hole states of the cyclopentyl cation

โœ 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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๐Ÿ“œ SIMILAR VOLUMES


A theoretical investigation of the groun
โœ D.T. Clark; A. Harrision ๐Ÿ“‚ Article ๐Ÿ“… 1981 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 398 KB

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

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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